(E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide

C38H40N4O7 — CID 161085008

IUPAC(E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1.CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O4.C19H20N2O3/c1-19(2,3)14-7-4-13(5-8-14)6-11-18(23)20-15-9-10-17(22)16(12-15)21(24)25;1-19(2,3)15-10-7-14(8-11-15)9-12-18(22)20-16-5-4-6-17(13-16)21(23)24/h4-12,22H,1-3H3,(H,20,23);4-13H,1-3H3,(H,20,22)/b11-6+;12-9+
InChIKeyUGJSYFUHELWYIY-DAODDXKCSA-N
MW664.76 g/mol
LogP8.79
Rot. Bonds8

About (E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 161085008) has the molecular formula C38H40N4O7 and a molecular weight of 664.76 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide
PubChem CID161085008
Molecular FormulaC38H40N4O7
Molecular Weight664.76 g/mol
Exact Mass664.29
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1.CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O4.C19H20N2O3/c1-19(2,3)14-7-4-13(5-8-14)6-11-18(23)20-15-9-10-17(22)16(12-15)21(24)25;1-19(2,3)15-10-7-14(8-11-15)9-12-18(22)20-16-5-4-6-17(13-16)21(23)24/h4-12,22H,1-3H3,(H,20,23);4-13H,1-3H3,(H,20,22)/b11-6+;12-9+
InChIKeyUGJSYFUHELWYIY-DAODDXKCSA-N
XLogP8.79
TPSA164.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 58.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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'}

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Related Compounds

(E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide
CID 844305
3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 759724
N-(3-nitrophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 71900011
(E)-N-(4-methoxy-3-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17101982
3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 805453
(E)-3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6005295
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 36824512
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
(E)-N-(4-methoxy-3,5-dinitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17050340
(E)-3-(4-tert-butylphenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 6146604
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide (CID 161085008) is (E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1.CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is UGJSYFUHELWYIY-DAODDXKCSA-N. The full InChI is InChI=1S/C19H20N2O4.C19H20N2O3/c1-19(2,3)14-7-4-13(5-8-14)6-11-18(23)20-15-9-10-17(22)16(12-15)21(24)25;1-19(2,3)15-10-7-14(8-11-15)9-12-18(22)20-16-5-4-6-17(13-16)21(23)24/h4-12,22H,1-3H3,(H,20,23);4-13H,1-3H3,(H,20,22)/b11-6+;12-9+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 664.76 g/mol, XLogP of 8.79, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-(4-hydroxy-3-nitrophenyl)prop-2-enamide;(E)-3-(4-tert-butylphenyl)-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 161085008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).