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

C24H18ClN3O5 — CID 1494550

IUPAC(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18ClN3O5/c1-32-22-13-17(11-18(14-26)24(29)27-19-5-3-2-4-6-19)12-21(25)23(22)33-15-16-7-9-20(10-8-16)28(30)31/h2-13H,15H2,1H3,(H,27,29)/b18-11+
InChIKeyPDWWYKIJTIKKGW-WOJGMQOQSA-N
MW463.88 g/mol
LogP5.38
Rot. Bonds8

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

(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 1494550) has the molecular formula C24H18ClN3O5 and a molecular weight of 463.88 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
PubChem CID1494550
Molecular FormulaC24H18ClN3O5
Molecular Weight463.88 g/mol
Exact Mass463.09
IUPAC Name(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18ClN3O5/c1-32-22-13-17(11-18(14-26)24(29)27-19-5-3-2-4-6-19)12-21(25)23(22)33-15-16-7-9-20(10-8-16)28(30)31/h2-13H,15H2,1H3,(H,27,29)/b18-11+
InChIKeyPDWWYKIJTIKKGW-WOJGMQOQSA-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

(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-phenylprop-2-enamide
CID 98098523
(Z)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916157
4-[[2-chloro-4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]methyl]benzoate
CID 7129877
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052585
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 5061300
3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 2888942
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210153
(E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126073560
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126092221
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126262321
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3,5-dichlorophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126275555
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128303

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide (CID 1494550) is (E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?
The InChIKey is PDWWYKIJTIKKGW-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H18ClN3O5/c1-32-22-13-17(11-18(14-26)24(29)27-19-5-3-2-4-6-19)12-21(25)23(22)33-15-16-7-9-20(10-8-16)28(30)31/h2-13H,15H2,1H3,(H,27,29)/b18-11+.
What are the key properties of (E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide?
(E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-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 (E)-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 1494550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).