4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid

C23H15Cl2NO3 — CID 3555032

IUPAC4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid
SMILESN#CC(=Cc1ccccc1OCc1ccc(Cl)cc1Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H15Cl2NO3/c24-20-10-9-18(21(25)12-20)14-29-22-4-2-1-3-17(22)11-19(13-26)15-5-7-16(8-6-15)23(27)28/h1-12H,14H2,(H,27,28)
InChIKeyBVBJZBAZVQGBTL-UHFFFAOYSA-N
MW424.28 g/mol
LogP6.33
Rot. Bonds6

About 4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid

4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 3555032) has the molecular formula C23H15Cl2NO3 and a molecular weight of 424.28 g/mol. Its IUPAC name is 4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid
PubChem CID3555032
Molecular FormulaC23H15Cl2NO3
Molecular Weight424.28 g/mol
Exact Mass423.04
IUPAC Name4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid
SMILESN#CC(=Cc1ccccc1OCc1ccc(Cl)cc1Cl)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H15Cl2NO3/c24-20-10-9-18(21(25)12-20)14-29-22-4-2-1-3-17(22)11-19(13-26)15-5-7-16(8-6-15)23(27)28/h1-12H,14H2,(H,27,28)
InChIKeyBVBJZBAZVQGBTL-UHFFFAOYSA-N
XLogP6.33
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.28
LogP ≤ 56.33
H-Bond Donors ≤ 51
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)-2-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366484
(E)-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396717
2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2952464
2-[[2-[2-(4-chlorophenyl)-2-cyanoethenyl]phenoxy]methyl]benzonitrile
CID 2953041
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652519
2-(2-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3882737
(E)-3-[2-(naphthalen-1-ylmethoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126370031
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 3838575
(E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 94851322
(E)-3-[2-(2,4-dichlorophenoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 6518134
2-benzoyl-3-[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3951064
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652318

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid (CID 3555032) is 4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid is N#CC(=Cc1ccccc1OCc1ccc(Cl)cc1Cl)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is BVBJZBAZVQGBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2NO3/c24-20-10-9-18(21(25)12-20)14-29-22-4-2-1-3-17(22)11-19(13-26)15-5-7-16(8-6-15)23(27)28/h1-12H,14H2,(H,27,28).
What are the key properties of 4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid?
4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 424.28 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 3555032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).