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

C23H16Cl2FNO2 — CID 4038802

IUPAC3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2F)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C23H16Cl2FNO2/c1-28-22-12-15(10-17(13-27)18-7-3-5-9-21(18)26)11-20(25)23(22)29-14-16-6-2-4-8-19(16)24/h2-12H,14H2,1H3
InChIKeyVUNQMRQCSYMQJY-UHFFFAOYSA-N
MW428.29 g/mol
LogP6.78
Rot. Bonds6

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

3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 4038802) has the molecular formula C23H16Cl2FNO2 and a molecular weight of 428.29 g/mol. Its IUPAC name is 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID4038802
Molecular FormulaC23H16Cl2FNO2
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Name3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2F)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C23H16Cl2FNO2/c1-28-22-12-15(10-17(13-27)18-7-3-5-9-21(18)26)11-20(25)23(22)29-14-16-6-2-4-8-19(16)24/h2-12H,14H2,1H3
InChIKeyVUNQMRQCSYMQJY-UHFFFAOYSA-N
XLogP6.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.29
LogP ≤ 56.78
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-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126376917
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
2-[[2-chloro-4-[2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 2952592
2-[2-chloro-4-[2-(2-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]acetic acid
CID 3445241
(E)-2-(2-fluorophenyl)-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 124548966
2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid
CID 4573474
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 124553735
(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile
CID 126376426
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 124551685
3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4665627
(E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 98098562

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 4038802) is 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2ccccc2F)cc(Cl)c1OCc1ccccc1Cl.
What is the InChIKey of 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is VUNQMRQCSYMQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FNO2/c1-28-22-12-15(10-17(13-27)18-7-3-5-9-21(18)26)11-20(25)23(22)29-14-16-6-2-4-8-19(16)24/h2-12H,14H2,1H3.
What are the key properties of 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 428.29 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 4038802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).