4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate

C16H11BrNO4- — CID 7039727

IUPAC4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H12BrNO4/c17-11-1-5-13(6-2-11)22-14-7-3-12(4-8-14)18-15(19)9-10-16(20)21/h1-10H,(H,18,19)(H,20,21)/p-1
InChIKeyGUJFBGZQHDRTQI-UHFFFAOYSA-M
MW361.17 g/mol
LogP2.49
Rot. Bonds5

About 4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate

4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate (PubChem CID 7039727) has the molecular formula C16H11BrNO4- and a molecular weight of 361.17 g/mol. Its IUPAC name is 4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate
PubChem CID7039727
Molecular FormulaC16H11BrNO4-
Molecular Weight361.17 g/mol
Exact Mass359.99
IUPAC Name4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H12BrNO4/c17-11-1-5-13(6-2-11)22-14-7-3-12(4-8-14)18-15(19)9-10-16(20)21/h1-10H,(H,18,19)(H,20,21)/p-1
InChIKeyGUJFBGZQHDRTQI-UHFFFAOYSA-M
XLogP2.49
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butoxyanilino)-4-oxobut-2-enoate
CID 6999371
(E)-4-[4-(2-methylpropoxy)anilino]-4-oxobut-2-enoate
CID 8757711
N-(4-bromophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 4169968
(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
CID 71511657
(Z)-N-(4-bromophenyl)-3-(dimethylamino)prop-2-enamide
CID 20850493
[4-(4-bromophenoxy)phenyl]thiourea
CID 99938022
4-(3,4-dichloroanilino)-4-oxobut-2-enoate
CID 4065684
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288
5-bromo-2-[[(E)-3-carboxylatoprop-2-enoyl]amino]benzoate
CID 6058220
3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
CID 5115471
3-(2,6-dichlorophenyl)-N-[4-[4-[3-(2,6-dichlorophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
CID 3575829
(E)-N-(4-bromophenyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 26537076

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate?
The IUPAC name of 4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate (CID 7039727) is 4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate.
What is the SMILES notation for 4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate?
The canonical SMILES for 4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate is O=C([O-])C=CC(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate?
The InChIKey is GUJFBGZQHDRTQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12BrNO4/c17-11-1-5-13(6-2-11)22-14-7-3-12(4-8-14)18-15(19)9-10-16(20)21/h1-10H,(H,18,19)(H,20,21)/p-1.
What are the key properties of 4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate?
4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate has a molecular weight of 361.17 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenoxy)anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 7039727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).