(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide

C18H14ClN3O5 — CID 7967357

IUPAC(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H14ClN3O5/c1-10-13(19)4-3-5-14(10)21-18(24)12(9-20)6-11-7-15(22(25)26)17(23)16(8-11)27-2/h3-8,23H,1-2H3,(H,21,24)/b12-6+
InChIKeyNFGQRJHEHWDDCR-WUXMJOGZSA-N
MW387.78 g/mol
LogP3.82
Rot. Bonds5

About (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide (PubChem CID 7967357) has the molecular formula C18H14ClN3O5 and a molecular weight of 387.78 g/mol. Its IUPAC name is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
PubChem CID7967357
Molecular FormulaC18H14ClN3O5
Molecular Weight387.78 g/mol
Exact Mass387.06
IUPAC Name(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2C)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H14ClN3O5/c1-10-13(19)4-3-5-14(10)21-18(24)12(9-20)6-11-7-15(22(25)26)17(23)16(8-11)27-2/h3-8,23H,1-2H3,(H,21,24)/b12-6+
InChIKeyNFGQRJHEHWDDCR-WUXMJOGZSA-N
XLogP3.82
TPSA125.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 3407196
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 1266232
N-(4-chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 2865625
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 19177595
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 7948360
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 124658495
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide
CID 19574936

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide (CID 7967357) is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2C)cc([N+](=O)[O-])c1O.
What is the InChIKey of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide?
The InChIKey is NFGQRJHEHWDDCR-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H14ClN3O5/c1-10-13(19)4-3-5-14(10)21-18(24)12(9-20)6-11-7-15(22(25)26)17(23)16(8-11)27-2/h3-8,23H,1-2H3,(H,21,24)/b12-6+.
What are the key properties of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide?
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide has a molecular weight of 387.78 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 7967357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).