2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid

C18H13ClN2O4 — CID 2875550

IUPAC2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESN#CC(=Cc1ccc(OCC(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O4/c19-14-3-5-15(6-4-14)21-18(24)13(10-20)9-12-1-7-16(8-2-12)25-11-17(22)23/h1-9H,11H2,(H,21,24)(H,22,23)
InChIKeyZKWYCFCJLNPYJX-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.35
Rot. Bonds6

About 2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 2875550) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is 2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID2875550
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESN#CC(=Cc1ccc(OCC(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClN2O4/c19-14-3-5-15(6-4-14)21-18(24)13(10-20)9-12-1-7-16(8-2-12)25-11-17(22)23/h1-9H,11H2,(H,21,24)(H,22,23)
InChIKeyZKWYCFCJLNPYJX-UHFFFAOYSA-N
XLogP3.35
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 91642215
4-[[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 2875657
2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6268400
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 6026563
2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1268946
2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1274782
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126225701
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 19174988
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 2875550) is 2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid is N#CC(=Cc1ccc(OCC(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is ZKWYCFCJLNPYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c19-14-3-5-15(6-4-14)21-18(24)13(10-20)9-12-1-7-16(8-2-12)25-11-17(22)23/h1-9H,11H2,(H,21,24)(H,22,23).
What are the key properties of 2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 356.77 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 2875550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).