(4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate)

C104H94ClN13O26 — CID 159566182

IUPAC(4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate)
SMILESC/C(=C\c1cc(Cl)ccc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.C/C(=C\c1cc2ccccc2cc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.C/C(=C\c1ccc(N(C)C)cc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.C/C(=C\c1ccccc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.C/C(=C\c1ccccc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.COc1cc(N)c(/C=C(\C)C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C20H16N2O4.C18H19N3O4.C18H18N2O6.C16H13ClN2O4.2C16H14N2O4/c1-13(20(23)26-18-8-6-17(7-9-18)22(24)25)10-16-11-14-4-2-3-5-15(14)12-19(16)21;1-12(10-13-4-5-15(20(2)3)11-17(13)19)18(22)25-16-8-6-14(7-9-16)21(23)24;1-11(8-12-9-16(24-2)17(25-3)10-15(12)19)18(21)26-14-6-4-13(5-7-14)20(22)23;1-10(8-11-9-12(17)2-7-15(11)18)16(20)23-14-5-3-13(4-6-14)19(21)22;2*1-11(10-12-4-2-3-5-15(12)17)16(19)22-14-8-6-13(7-9-14)18(20)21/h2-12H,21H2,1H3;4-11H,19H2,1-3H3;4-10H,19H2,1-3H3;2-9H,18H2,1H3;2*2-10H,17H2,1H3/b13-10+;12-10+;11-8+;10-8+;2*11-10+
InChIKeyMHFNJZQBDYZIGL-DYLHPCGDSA-N
MW1977.41 g/mol
LogP21.01
Rot. Bonds27

About (4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate)

(4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate) (PubChem CID 159566182) has the molecular formula C104H94ClN13O26 and a molecular weight of 1977.41 g/mol. Its IUPAC name is (4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate).

Molecular Properties

Compound Name(4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate)
PubChem CID159566182
Molecular FormulaC104H94ClN13O26
Molecular Weight1977.41 g/mol
Exact Mass1975.61
IUPAC Name(4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate)
SMILESC/C(=C\c1cc(Cl)ccc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.C/C(=C\c1cc2ccccc2cc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.C/C(=C\c1ccc(N(C)C)cc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.C/C(=C\c1ccccc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.C/C(=C\c1ccccc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.COc1cc(N)c(/C=C(\C)C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C20H16N2O4.C18H19N3O4.C18H18N2O6.C16H13ClN2O4.2C16H14N2O4/c1-13(20(23)26-18-8-6-17(7-9-18)22(24)25)10-16-11-14-4-2-3-5-15(14)12-19(16)21;1-12(10-13-4-5-15(20(2)3)11-17(13)19)18(22)25-16-8-6-14(7-9-16)21(23)24;1-11(8-12-9-16(24-2)17(25-3)10-15(12)19)18(21)26-14-6-4-13(5-7-14)20(22)23;1-10(8-11-9-12(17)2-7-15(11)18)16(20)23-14-5-3-13(4-6-14)19(21)22;2*1-11(10-12-4-2-3-5-15(12)17)16(19)22-14-8-6-13(7-9-14)18(20)21/h2-12H,21H2,1H3;4-11H,19H2,1-3H3;4-10H,19H2,1-3H3;2-9H,18H2,1H3;2*2-10H,17H2,1H3/b13-10+;12-10+;11-8+;10-8+;2*11-10+
InChIKeyMHFNJZQBDYZIGL-DYLHPCGDSA-N
XLogP21.01
TPSA594.46 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds27
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001977.41
LogP ≤ 521.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate) with MolForge

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Related Compounds

(4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate
CID 70214866
(4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate
CID 70215465
3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enamide
CID 70213077
(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206827
(E)-1-(2-amino-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)-N-propylethene-1,2-diamine
CID 143198839
(4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate
CID 9138825
(E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one
CID 10547767
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 2907624
5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54854863
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
(4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19195672

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate)?
The IUPAC name of (4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate) (CID 159566182) is (4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate).
What is the SMILES notation for (4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate)?
The canonical SMILES for (4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate) is C/C(=C\c1cc(Cl)ccc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.C/C(=C\c1cc2ccccc2cc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.C/C(=C\c1ccc(N(C)C)cc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.C/C(=C\c1ccccc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.C/C(=C\c1ccccc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.COc1cc(N)c(/C=C(\C)C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of (4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate)?
The InChIKey is MHFNJZQBDYZIGL-DYLHPCGDSA-N. The full InChI is InChI=1S/C20H16N2O4.C18H19N3O4.C18H18N2O6.C16H13ClN2O4.2C16H14N2O4/c1-13(20(23)26-18-8-6-17(7-9-18)22(24)25)10-16-11-14-4-2-3-5-15(14)12-19(16)21;1-12(10-13-4-5-15(20(2)3)11-17(13)19)18(22)25-16-8-6-14(7-9-16)21(23)24;1-11(8-12-9-16(24-2)17(25-3)10-15(12)19)18(21)26-14-6-4-13(5-7-14)20(22)23;1-10(8-11-9-12(17)2-7-15(11)18)16(20)23-14-5-3-13(4-6-14)19(21)22;2*1-11(10-12-4-2-3-5-15(12)17)16(19)22-14-8-6-13(7-9-14)18(20)21/h2-12H,21H2,1H3;4-11H,19H2,1-3H3;4-10H,19H2,1-3H3;2-9H,18H2,1H3;2*2-10H,17H2,1H3/b13-10+;12-10+;11-8+;10-8+;2*11-10+.
What are the key properties of (4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate)?
(4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate) has a molecular weight of 1977.41 g/mol, XLogP of 21.01, 27 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate) is sourced from PubChem (CID 159566182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).