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

C30H23ClN2O3 — CID 6033826

IUPAC(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccccc2Cl)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H23ClN2O3/c31-29-9-5-4-8-24(29)21-36-27-14-10-22(11-15-27)18-25(19-32)30(34)33-26-12-16-28(17-13-26)35-20-23-6-2-1-3-7-23/h1-18H,20-21H2,(H,33,34)/b25-18+
InChIKeyXYZPJBKXYMIWJL-XIEYBQDHSA-N
MW494.98 g/mol
LogP7.04
Rot. Bonds9

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

(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 6033826) has the molecular formula C30H23ClN2O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID6033826
Molecular FormulaC30H23ClN2O3
Molecular Weight494.98 g/mol
Exact Mass494.14
IUPAC Name(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(OCc2ccccc2Cl)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H23ClN2O3/c31-29-9-5-4-8-24(29)21-36-27-14-10-22(11-15-27)18-25(19-32)30(34)33-26-12-16-28(17-13-26)35-20-23-6-2-1-3-7-23/h1-18H,20-21H2,(H,33,34)/b25-18+
InChIKeyXYZPJBKXYMIWJL-XIEYBQDHSA-N
XLogP7.04
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4197205
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2435484
4-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2435483
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 6026563
3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 3766496
(Z)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 44784692
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2360160
butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 18558485
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 21230420
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide (CID 6033826) is (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide is N#C/C(=C\c1ccc(OCc2ccccc2Cl)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is XYZPJBKXYMIWJL-XIEYBQDHSA-N. The full InChI is InChI=1S/C30H23ClN2O3/c31-29-9-5-4-8-24(29)21-36-27-14-10-22(11-15-27)18-25(19-32)30(34)33-26-12-16-28(17-13-26)35-20-23-6-2-1-3-7-23/h1-18H,20-21H2,(H,33,34)/b25-18+.
What are the key properties of (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide?
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 494.98 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6033826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).