(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide

C27H22ClFN2O3 — CID 126075631

IUPAC(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc(OC)c1OCc1ccccc1F
InChIInChI=1S/C27H22ClFN2O3/c1-3-8-19-13-18(14-21(16-30)27(32)31-24-12-7-5-10-22(24)28)15-25(33-2)26(19)34-17-20-9-4-6-11-23(20)29/h3-7,9-15H,1,8,17H2,2H3,(H,31,32)/b21-14+
InChIKeyIFGFVXBLHALOKM-KGENOOAVSA-N
MW476.94 g/mol
LogP6.34
Rot. Bonds9

About (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide

(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide (PubChem CID 126075631) has the molecular formula C27H22ClFN2O3 and a molecular weight of 476.94 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
PubChem CID126075631
Molecular FormulaC27H22ClFN2O3
Molecular Weight476.94 g/mol
Exact Mass476.13
IUPAC Name(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc(OC)c1OCc1ccccc1F
InChIInChI=1S/C27H22ClFN2O3/c1-3-8-19-13-18(14-21(16-30)27(32)31-24-12-7-5-10-22(24)28)15-25(33-2)26(19)34-17-20-9-4-6-11-23(20)29/h3-7,9-15H,1,8,17H2,2H3,(H,31,32)/b21-14+
InChIKeyIFGFVXBLHALOKM-KGENOOAVSA-N
XLogP6.34
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 56.34
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)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126080922
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide
CID 126000599
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126074936
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126076871
3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 4196559
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6011417
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534736
(E)-2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126073560
(Z)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126235041
(E)-2-cyano-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126075326
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333975

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide (CID 126075631) is (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc(OC)c1OCc1ccccc1F.
What is the InChIKey of (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide?
The InChIKey is IFGFVXBLHALOKM-KGENOOAVSA-N. The full InChI is InChI=1S/C27H22ClFN2O3/c1-3-8-19-13-18(14-21(16-30)27(32)31-24-12-7-5-10-22(24)28)15-25(33-2)26(19)34-17-20-9-4-6-11-23(20)29/h3-7,9-15H,1,8,17H2,2H3,(H,31,32)/b21-14+.
What are the key properties of (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide?
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide has a molecular weight of 476.94 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide is sourced from PubChem (CID 126075631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).