(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile

C24H19ClFNO2 — CID 124652447

IUPAC(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C24H19ClFNO2/c1-16-3-7-19(8-4-16)20(14-27)11-18-12-22(25)24(23(13-18)28-2)29-15-17-5-9-21(26)10-6-17/h3-13H,15H2,1-2H3/b20-11+
InChIKeyJNLNAODKFRCSBB-RGVLZGJSSA-N
MW407.87 g/mol
LogP6.44
Rot. Bonds6

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

(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 124652447) has the molecular formula C24H19ClFNO2 and a molecular weight of 407.87 g/mol. Its IUPAC name is (Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID124652447
Molecular FormulaC24H19ClFNO2
Molecular Weight407.87 g/mol
Exact Mass407.11
IUPAC Name(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C24H19ClFNO2/c1-16-3-7-19(8-4-16)20(14-27)11-18-12-22(25)24(23(13-18)28-2)29-15-17-5-9-21(26)10-6-17/h3-13H,15H2,1-2H3/b20-11+
InChIKeyJNLNAODKFRCSBB-RGVLZGJSSA-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-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398697
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375174
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 2202748
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 124553796
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate
CID 2202747
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395225
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
(E)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375058
(Z)-3-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652499
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652279

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile (CID 124652447) is (Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2ccc(C)cc2)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of (Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is JNLNAODKFRCSBB-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H19ClFNO2/c1-16-3-7-19(8-4-16)20(14-27)11-18-12-22(25)24(23(13-18)28-2)29-15-17-5-9-21(26)10-6-17/h3-13H,15H2,1-2H3/b20-11+.
What are the key properties of (Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile?
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)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 (Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 124652447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).