2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid

C17H13BrClNO3 — CID 151020051

IUPAC2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid
SMILESC/C(=C\C(=O)Nc1ccc(Cl)cc1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C17H13BrClNO3/c1-10(11-3-2-4-12(18)8-11)7-16(21)20-15-6-5-13(19)9-14(15)17(22)23/h2-9H,1H3,(H,20,21)(H,22,23)/b10-7+
InChIKeyLXWKRBSACXSGPO-JXMROGBWSA-N
MW394.65 g/mol
LogP4.84
Rot. Bonds4

About 2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid

2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid (PubChem CID 151020051) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is 2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid
PubChem CID151020051
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Name2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid
SMILESC/C(=C\C(=O)Nc1ccc(Cl)cc1C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C17H13BrClNO3/c1-10(11-3-2-4-12(18)8-11)7-16(21)20-15-6-5-13(19)9-14(15)17(22)23/h2-9H,1H3,(H,20,21)(H,22,23)/b10-7+
InChIKeyLXWKRBSACXSGPO-JXMROGBWSA-N
XLogP4.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid (CID 151020051) is 2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid is C/C(=C\C(=O)Nc1ccc(Cl)cc1C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid?
The InChIKey is LXWKRBSACXSGPO-JXMROGBWSA-N. The full InChI is InChI=1S/C17H13BrClNO3/c1-10(11-3-2-4-12(18)8-11)7-16(21)20-15-6-5-13(19)9-14(15)17(22)23/h2-9H,1H3,(H,20,21)(H,22,23)/b10-7+.
What are the key properties of 2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid?
2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid has a molecular weight of 394.65 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid is sourced from PubChem (CID 151020051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).