5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid

C16H14BrNO4 — CID 590976

IUPAC5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid
SMILESCCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C16H14BrNO4/c1-2-22-12-5-3-4-10(8-12)15(19)18-14-7-6-11(17)9-13(14)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyKSIXRVNXJULFCW-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.80
Rot. Bonds5

About 5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid

5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid (PubChem CID 590976) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid
PubChem CID590976
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid
SMILESCCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C16H14BrNO4/c1-2-22-12-5-3-4-10(8-12)15(19)18-14-7-6-11(17)9-13(14)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyKSIXRVNXJULFCW-UHFFFAOYSA-N
XLogP3.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 23648966
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CID 590977
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CID 91970415
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CID 91970416
CID 91970416
CID 873426
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CID 889613
CID 889613
CID 1342578
CID 1342578
CID 882256
CID 882256
CID 1182893
CID 1182893
CID 2400427
CID 2400427
CID 3363736
CID 3363736

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid (CID 590976) is 5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid is CCOc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1.
What is the InChIKey of 5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid?
The InChIKey is KSIXRVNXJULFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-2-22-12-5-3-4-10(8-12)15(19)18-14-7-6-11(17)9-13(14)16(20)21/h3-9H,2H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid?
5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid has a molecular weight of 364.20 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-ethoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 590976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).