3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate

C24H16ClN2O4- — CID 2354611

IUPAC3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESN#C/C(=C\c1ccccc1OCc1ccccc1Cl)C(=O)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C24H17ClN2O4/c25-21-10-3-1-7-18(21)15-31-22-11-4-2-6-16(22)12-19(14-26)23(28)27-20-9-5-8-17(13-20)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)/p-1/b19-12+
InChIKeyDRTKQPHIRJGRLZ-XDHOZWIPSA-M
MW431.86 g/mol
LogP3.83
Rot. Bonds7

About 3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate

3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 2354611) has the molecular formula C24H16ClN2O4- and a molecular weight of 431.86 g/mol. Its IUPAC name is 3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID2354611
Molecular FormulaC24H16ClN2O4-
Molecular Weight431.86 g/mol
Exact Mass431.08
IUPAC Name3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESN#C/C(=C\c1ccccc1OCc1ccccc1Cl)C(=O)Nc1cccc(C(=O)[O-])c1
InChIInChI=1S/C24H17ClN2O4/c25-21-10-3-1-7-18(21)15-31-22-11-4-2-6-16(22)12-19(14-26)23(28)27-20-9-5-8-17(13-20)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)/p-1/b19-12+
InChIKeyDRTKQPHIRJGRLZ-XDHOZWIPSA-M
XLogP3.83
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 94851458
(E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 94851322
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate
CID 2467230
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 4004936
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698
(E)-2-cyano-3-[3,5-dichloro-2-[(2-chlorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126050365
(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126054754
(Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 5437836
(Z)-3-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 2350381
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 2713850

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of 3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate (CID 2354611) is 3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for 3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for 3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate is N#C/C(=C\c1ccccc1OCc1ccccc1Cl)C(=O)Nc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is DRTKQPHIRJGRLZ-XDHOZWIPSA-M. The full InChI is InChI=1S/C24H17ClN2O4/c25-21-10-3-1-7-18(21)15-31-22-11-4-2-6-16(22)12-19(14-26)23(28)27-20-9-5-8-17(13-20)24(29)30/h1-13H,15H2,(H,27,28)(H,29,30)/p-1/b19-12+.
What are the key properties of 3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 431.86 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2354611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).