3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid

C17H13BrClNO3 — CID 23292249

IUPAC3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid
SMILESC/C(=C\c1ccc(Br)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C17H13BrClNO3/c1-10(8-11-2-5-13(18)6-3-11)16(21)20-15-9-12(17(22)23)4-7-14(15)19/h2-9H,1H3,(H,20,21)(H,22,23)/b10-8+
InChIKeyBKKBPJSVHDICKQ-CSKARUKUSA-N
MW394.65 g/mol
LogP4.84
Rot. Bonds4

About 3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid

3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid (PubChem CID 23292249) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is 3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid
PubChem CID23292249
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Name3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid
SMILESC/C(=C\c1ccc(Br)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C17H13BrClNO3/c1-10(8-11-2-5-13(18)6-3-11)16(21)20-15-9-12(17(22)23)4-7-14(15)19/h2-9H,1H3,(H,20,21)(H,22,23)/b10-8+
InChIKeyBKKBPJSVHDICKQ-CSKARUKUSA-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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Related Compounds

4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292207
4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292132
4-chloro-3-[(2,5-dibromobenzoyl)amino]benzoic acid
CID 114367860
2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292237
3-[(3-bromo-5-chlorobenzoyl)amino]-4-chlorobenzoic acid
CID 107937708
(E)-N-(5-acetyl-2-methylphenyl)-2-methyl-3-phenylprop-2-enamide
CID 110618434
3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid
CID 8973463
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
3-[(2-amino-2-methylpropanoyl)amino]-4-chlorobenzoic acid
CID 61267024
3-[(5-bromopyridine-3-carbonyl)amino]-4-chlorobenzoic acid
CID 28675243
4-chloro-3-[[(2E,4E)-hexa-2,4-dienoyl]amino]benzoic acid
CID 24707804
4-bromo-N-(2,5-dichlorophenyl)benzamide
CID 763593

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid (CID 23292249) is 3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid is C/C(=C\c1ccc(Br)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid?
The InChIKey is BKKBPJSVHDICKQ-CSKARUKUSA-N. The full InChI is InChI=1S/C17H13BrClNO3/c1-10(8-11-2-5-13(18)6-3-11)16(21)20-15-9-12(17(22)23)4-7-14(15)19/h2-9H,1H3,(H,20,21)(H,22,23)/b10-8+.
What are the key properties of 3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid?
3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-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 3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 23292249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).