3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

C24H18ClN3O5 — CID 3400494

IUPAC3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C24H18ClN3O5/c1-32-23-13-19(28(30)31)9-10-22(23)27-24(29)18(14-26)11-16-5-4-7-20(12-16)33-15-17-6-2-3-8-21(17)25/h2-13H,15H2,1H3,(H,27,29)
InChIKeyASOGOZRYLHIBML-UHFFFAOYSA-N
MW463.88 g/mol
LogP5.38
Rot. Bonds8

About 3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (PubChem CID 3400494) has the molecular formula C24H18ClN3O5 and a molecular weight of 463.88 g/mol. Its IUPAC name is 3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
PubChem CID3400494
Molecular FormulaC24H18ClN3O5
Molecular Weight463.88 g/mol
Exact Mass463.09
IUPAC Name3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C24H18ClN3O5/c1-32-23-13-19(28(30)31)9-10-22(23)27-24(29)18(14-26)11-16-5-4-7-20(12-16)33-15-17-6-2-3-8-21(17)25/h2-13H,15H2,1H3,(H,27,29)
InChIKeyASOGOZRYLHIBML-UHFFFAOYSA-N
XLogP5.38
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.88
LogP ≤ 55.38
H-Bond Donors ≤ 51
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

(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 9353317
2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4607662
2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 4013378
N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 5110789
(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 17270456
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3687756
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 6275748
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6007822
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 124646626
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 7790515
(Z)-3-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 75409137
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 6197243

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (CID 3400494) is 3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C(C#N)=Cc1cccc(OCc2ccccc2Cl)c1.
What is the InChIKey of 3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The InChIKey is ASOGOZRYLHIBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O5/c1-32-23-13-19(28(30)31)9-10-22(23)27-24(29)18(14-26)11-16-5-4-7-20(12-16)33-15-17-6-2-3-8-21(17)25/h2-13H,15H2,1H3,(H,27,29).
What are the key properties of 3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide has a molecular weight of 463.88 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3400494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).