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

C24H18ClN3O4 — CID 17270456

IUPAC(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCc1ccccc1COc1ccc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C24H18ClN3O4/c1-16-4-2-3-5-18(16)15-32-21-9-6-17(7-10-21)12-19(14-26)24(29)27-23-13-20(28(30)31)8-11-22(23)25/h2-13H,15H2,1H3,(H,27,29)/b19-12+
InChIKeyHMPGAIXZHZHGJZ-XDHOZWIPSA-N
MW447.88 g/mol
LogP5.68
Rot. Bonds7

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

(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 17270456) has the molecular formula C24H18ClN3O4 and a molecular weight of 447.88 g/mol. Its IUPAC name is (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
PubChem CID17270456
Molecular FormulaC24H18ClN3O4
Molecular Weight447.88 g/mol
Exact Mass447.10
IUPAC Name(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCc1ccccc1COc1ccc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C24H18ClN3O4/c1-16-4-2-3-5-18(16)15-32-21-9-6-17(7-10-21)12-19(14-26)24(29)27-23-13-20(28(30)31)8-11-22(23)25/h2-13H,15H2,1H3,(H,27,29)/b19-12+
InChIKeyHMPGAIXZHZHGJZ-XDHOZWIPSA-N
XLogP5.68
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.88
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 19175023
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2360160
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 6170562
3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 3400494
2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 4013378
2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide
CID 4570144
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
[4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate
CID 17255180
(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[(2-methoxyphenyl)methylamino]prop-2-enamide
CID 108853876
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4197205
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 24542406

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 17270456) is (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is Cc1ccccc1COc1ccc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is HMPGAIXZHZHGJZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H18ClN3O4/c1-16-4-2-3-5-18(16)15-32-21-9-6-17(7-10-21)12-19(14-26)24(29)27-23-13-20(28(30)31)8-11-22(23)25/h2-13H,15H2,1H3,(H,27,29)/b19-12+.
What are the key properties of (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 447.88 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 17270456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).