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

C18H12Br2N2O4 — CID 1268974

IUPAC2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1ccc(OCC(=O)O)c(Br)c1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H12Br2N2O4/c19-13-2-1-3-14(8-13)22-18(25)12(9-21)6-11-4-5-16(15(20)7-11)26-10-17(23)24/h1-8H,10H2,(H,22,25)(H,23,24)/b12-6+
InChIKeyXBNBALBHQJZKPG-WUXMJOGZSA-N
MW480.11 g/mol
LogP4.22
Rot. Bonds6

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

2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 1268974) has the molecular formula C18H12Br2N2O4 and a molecular weight of 480.11 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID1268974
Molecular FormulaC18H12Br2N2O4
Molecular Weight480.11 g/mol
Exact Mass477.92
IUPAC Name2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1ccc(OCC(=O)O)c(Br)c1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H12Br2N2O4/c19-13-2-1-3-14(8-13)22-18(25)12(9-21)6-11-4-5-16(15(20)7-11)26-10-17(23)24/h1-8H,10H2,(H,22,25)(H,23,24)/b12-6+
InChIKeyXBNBALBHQJZKPG-WUXMJOGZSA-N
XLogP4.22
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.11
LogP ≤ 54.22
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
2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6268400
3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 3716961
2-[2-bromo-4-[3-(4-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 3140789
3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4557211
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126051604
N-(3-bromophenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 2883454
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
(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
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 1268974) is 2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid is N#C/C(=C\c1ccc(OCC(=O)O)c(Br)c1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is XBNBALBHQJZKPG-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H12Br2N2O4/c19-13-2-1-3-14(8-13)22-18(25)12(9-21)6-11-4-5-16(15(20)7-11)26-10-17(23)24/h1-8H,10H2,(H,22,25)(H,23,24)/b12-6+.
What are the key properties of 2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 480.11 g/mol, XLogP of 4.22, 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-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 1268974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).