(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide

C32H27ClN2O3 — CID 126000599

IUPAC(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2C)cc(OC)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C32H27ClN2O3/c1-4-8-26-16-23(17-27(19-34)32(36)35-29-12-7-11-28(33)21(29)2)18-30(37-3)31(26)38-20-22-13-14-24-9-5-6-10-25(24)15-22/h4-7,9-18H,1,8,20H2,2-3H3,(H,35,36)/b27-17+
InChIKeyXTACYOXITJWYDC-WPWMEQJKSA-N
MW523.03 g/mol
LogP7.66
Rot. Bonds9

About (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide (PubChem CID 126000599) has the molecular formula C32H27ClN2O3 and a molecular weight of 523.03 g/mol. Its IUPAC name is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide
PubChem CID126000599
Molecular FormulaC32H27ClN2O3
Molecular Weight523.03 g/mol
Exact Mass522.17
IUPAC Name(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2C)cc(OC)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C32H27ClN2O3/c1-4-8-26-16-23(17-27(19-34)32(36)35-29-12-7-11-28(33)21(29)2)18-30(37-3)31(26)38-20-22-13-14-24-9-5-6-10-25(24)15-22/h4-7,9-18H,1,8,20H2,2-3H3,(H,35,36)/b27-17+
InChIKeyXTACYOXITJWYDC-WPWMEQJKSA-N
XLogP7.66
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.03
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126075631
(E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126073560
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126080010
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]prop-2-enamide
CID 124602631
(Z)-3-[3-bromo-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 124534484
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126076871
4-[[4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126076568
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126072358
(Z)-2-cyano-3-[4-[(4-iodophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 124534485
methyl 4-[[(E)-2-cyano-3-(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)prop-2-enoyl]amino]benzoate
CID 126074123
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 124646626
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126080922

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide (CID 126000599) is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2C)cc(OC)c1OCc1ccc2ccccc2c1.
What is the InChIKey of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide?
The InChIKey is XTACYOXITJWYDC-WPWMEQJKSA-N. The full InChI is InChI=1S/C32H27ClN2O3/c1-4-8-26-16-23(17-27(19-34)32(36)35-29-12-7-11-28(33)21(29)2)18-30(37-3)31(26)38-20-22-13-14-24-9-5-6-10-25(24)15-22/h4-7,9-18H,1,8,20H2,2-3H3,(H,35,36)/b27-17+.
What are the key properties of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide?
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide has a molecular weight of 523.03 g/mol, XLogP of 7.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide is sourced from PubChem (CID 126000599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).