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

C18H12BrClN2O4 — CID 6268400

IUPAC2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1ccc(OCC(=O)O)c(Br)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H12BrClN2O4/c19-15-8-11(1-6-16(15)26-10-17(23)24)7-12(9-21)18(25)22-14-4-2-13(20)3-5-14/h1-8H,10H2,(H,22,25)(H,23,24)/b12-7+
InChIKeyYZSAGPKPZHHUHS-KPKJPENVSA-N
MW435.66 g/mol
LogP4.11
Rot. Bonds6

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

2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 6268400) has the molecular formula C18H12BrClN2O4 and a molecular weight of 435.66 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID6268400
Molecular FormulaC18H12BrClN2O4
Molecular Weight435.66 g/mol
Exact Mass433.97
IUPAC Name2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1ccc(OCC(=O)O)c(Br)c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H12BrClN2O4/c19-15-8-11(1-6-16(15)26-10-17(23)24)7-12(9-21)18(25)22-14-4-2-13(20)3-5-14/h1-8H,10H2,(H,22,25)(H,23,24)/b12-7+
InChIKeyYZSAGPKPZHHUHS-KPKJPENVSA-N
XLogP4.11
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 54.11
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

2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid
CID 4146140
(E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225560
2-[2-bromo-6-chloro-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1268946
(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126392594
2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 3140789
3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5240634
2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1268974
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 2875550
2-[5-bromo-4-[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1355422
2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 2875948
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 2208598

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 6268400) is 2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid is N#C/C(=C\c1ccc(OCC(=O)O)c(Br)c1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is YZSAGPKPZHHUHS-KPKJPENVSA-N. The full InChI is InChI=1S/C18H12BrClN2O4/c19-15-8-11(1-6-16(15)26-10-17(23)24)7-12(9-21)18(25)22-14-4-2-13(20)3-5-14/h1-8H,10H2,(H,22,25)(H,23,24)/b12-7+.
What are the key properties of 2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 435.66 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 6268400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).