2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid

C18H13BrN2O4 — CID 4146140

IUPAC2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid
SMILESN#CC(=Cc1ccc(OCC(=O)O)c(Br)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H13BrN2O4/c19-15-9-12(6-7-16(15)25-11-17(22)23)8-13(10-20)18(24)21-14-4-2-1-3-5-14/h1-9H,11H2,(H,21,24)(H,22,23)
InChIKeyDKPHWDHJUHWHPC-UHFFFAOYSA-N
MW401.22 g/mol
LogP3.46
Rot. Bonds6

About 2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid

2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid (PubChem CID 4146140) has the molecular formula C18H13BrN2O4 and a molecular weight of 401.22 g/mol. Its IUPAC name is 2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid
PubChem CID4146140
Molecular FormulaC18H13BrN2O4
Molecular Weight401.22 g/mol
Exact Mass400.01
IUPAC Name2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid
SMILESN#CC(=Cc1ccc(OCC(=O)O)c(Br)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H13BrN2O4/c19-15-9-12(6-7-16(15)25-11-17(22)23)8-13(10-20)18(24)21-14-4-2-1-3-5-14/h1-9H,11H2,(H,21,24)(H,22,23)
InChIKeyDKPHWDHJUHWHPC-UHFFFAOYSA-N
XLogP3.46
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 53.46
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-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1268974
2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6268400
(E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126273197
(E)-3-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126274075
3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 3716961
(E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide
CID 126226619
2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 3140789
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126051604
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426
(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126384495
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
(E)-3-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126225560

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid?
The IUPAC name of 2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid (CID 4146140) is 2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid?
The canonical SMILES for 2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid is N#CC(=Cc1ccc(OCC(=O)O)c(Br)c1)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid?
The InChIKey is DKPHWDHJUHWHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4/c19-15-9-12(6-7-16(15)25-11-17(22)23)8-13(10-20)18(24)21-14-4-2-1-3-5-14/h1-9H,11H2,(H,21,24)(H,22,23).
What are the key properties of 2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid?
2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid has a molecular weight of 401.22 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid is sourced from PubChem (CID 4146140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).