(4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate

C20H16N2O4 — CID 70214866

IUPAC(4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate
SMILESCC(=Cc1cc2ccccc2cc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N2O4/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/h2-12H,21H2,1H3
InChIKeyLVXVDVUVIGASHS-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.34
Rot. Bonds4

About (4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate

(4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate (PubChem CID 70214866) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is (4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate
PubChem CID70214866
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name(4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate
SMILESCC(=Cc1cc2ccccc2cc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N2O4/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/h2-12H,21H2,1H3
InChIKeyLVXVDVUVIGASHS-UHFFFAOYSA-N
XLogP4.34
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate
CID 70215465
(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
3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enamide
CID 70213077
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
(4-nitrophenyl) 3-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]naphthalene-2-carboxylate
CID 77482241
(E)-2-methyl-1-naphthalen-2-yl-3-(4-nitrophenyl)prop-2-en-1-one
CID 46867974
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-nitrophenyl) 2-bromo-2-phenylacetate
CID 174215654
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
(4-nitrophenyl) 1H-indole-2-carboxylate
CID 19897924
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
[3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate
CID 132783195

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate?
The IUPAC name of (4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate (CID 70214866) is (4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate?
The canonical SMILES for (4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate is CC(=Cc1cc2ccccc2cc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate?
The InChIKey is LVXVDVUVIGASHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/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/h2-12H,21H2,1H3.
What are the key properties of (4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate?
(4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate has a molecular weight of 348.36 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 70214866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).