(Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid

C16H12BrNO3 — CID 17387425

IUPAC(Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid
SMILESO=C(O)/C(=C/C(=O)c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO3/c17-12-6-8-13(9-7-12)18-14(16(20)21)10-15(19)11-4-2-1-3-5-11/h1-10,18H,(H,20,21)/b14-10-
InChIKeyZDSMSGVRIRZXRU-UVTDQMKNSA-N
MW346.18 g/mol
LogP3.71
Rot. Bonds5

About (Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid

(Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid (PubChem CID 17387425) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is (Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid
PubChem CID17387425
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name(Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid
SMILESO=C(O)/C(=C/C(=O)c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO3/c17-12-6-8-13(9-7-12)18-14(16(20)21)10-15(19)11-4-2-1-3-5-11/h1-10,18H,(H,20,21)/b14-10-
InChIKeyZDSMSGVRIRZXRU-UVTDQMKNSA-N
XLogP3.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid?
The IUPAC name of (Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid (CID 17387425) is (Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid.
What is the SMILES notation for (Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid?
The canonical SMILES for (Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid is O=C(O)/C(=C/C(=O)c1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of (Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid?
The InChIKey is ZDSMSGVRIRZXRU-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-12-6-8-13(9-7-12)18-14(16(20)21)10-15(19)11-4-2-1-3-5-11/h1-10,18H,(H,20,21)/b14-10-.
What are the key properties of (Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid?
(Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid has a molecular weight of 346.18 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid is sourced from PubChem (CID 17387425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).