(Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid

C18H12BrNO3 — CID 2058873

IUPAC(Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccccc1C#Cc1ccc(Br)cc1
InChIInChI=1S/C18H12BrNO3/c19-15-9-6-13(7-10-15)5-8-14-3-1-2-4-16(14)20-17(21)11-12-18(22)23/h1-4,6-7,9-12H,(H,20,21)(H,22,23)/b12-11-
InChIKeyCMZACEALZURUGE-QXMHVHEDSA-N
MW370.20 g/mol
LogP3.43
Rot. Bonds3

About (Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid

(Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 2058873) has the molecular formula C18H12BrNO3 and a molecular weight of 370.20 g/mol. Its IUPAC name is (Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid
PubChem CID2058873
Molecular FormulaC18H12BrNO3
Molecular Weight370.20 g/mol
Exact Mass369.00
IUPAC Name(Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1ccccc1C#Cc1ccc(Br)cc1
InChIInChI=1S/C18H12BrNO3/c19-15-9-6-13(7-10-15)5-8-14-3-1-2-4-16(14)20-17(21)11-12-18(22)23/h1-4,6-7,9-12H,(H,20,21)(H,22,23)/b12-11-
InChIKeyCMZACEALZURUGE-QXMHVHEDSA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.20
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid (CID 2058873) is (Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1ccccc1C#Cc1ccc(Br)cc1.
What is the InChIKey of (Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is CMZACEALZURUGE-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H12BrNO3/c19-15-9-6-13(7-10-15)5-8-14-3-1-2-4-16(14)20-17(21)11-12-18(22)23/h1-4,6-7,9-12H,(H,20,21)(H,22,23)/b12-11-.
What are the key properties of (Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid?
(Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 370.20 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-[2-(4-bromophenyl)ethynyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2058873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).