(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile

C24H19ClFNO2 — CID 126398697

IUPAC(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H19ClFNO2/c1-16-6-8-17(9-7-16)15-29-24-22(25)11-18(12-23(24)28-2)10-20(14-27)19-4-3-5-21(26)13-19/h3-13H,15H2,1-2H3/b20-10-
InChIKeyWOPFEOFQJBHYDW-JMIUGGIZSA-N
MW407.87 g/mol
LogP6.44
Rot. Bonds6

About (E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126398697) has the molecular formula C24H19ClFNO2 and a molecular weight of 407.87 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126398697
Molecular FormulaC24H19ClFNO2
Molecular Weight407.87 g/mol
Exact Mass407.11
IUPAC Name(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H19ClFNO2/c1-16-6-8-17(9-7-16)15-29-24-22(25)11-18(12-23(24)28-2)10-20(14-27)19-4-3-5-21(26)13-19/h3-13H,15H2,1-2H3/b20-10-
InChIKeyWOPFEOFQJBHYDW-JMIUGGIZSA-N
XLogP6.44
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.87
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395225
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652447
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398472
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398874
(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2231404
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126397910
(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile
CID 126394589
(E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396184
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550314
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375174
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile (CID 126398697) is (E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1ccc(C)cc1.
What is the InChIKey of (E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is WOPFEOFQJBHYDW-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H19ClFNO2/c1-16-6-8-17(9-7-16)15-29-24-22(25)11-18(12-23(24)28-2)10-20(14-27)19-4-3-5-21(26)13-19/h3-13H,15H2,1-2H3/b20-10-.
What are the key properties of (E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 407.87 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126398697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).