3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid

C18H17NO5 — CID 91808023

IUPAC3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H17NO5/c1-3-24-16-8-7-12(11(2)20)10-15(16)19-17(21)13-5-4-6-14(9-13)18(22)23/h4-10H,3H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyGFOBMGVVDGTGAJ-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.24
Rot. Bonds6

About 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid

3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid (PubChem CID 91808023) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid
PubChem CID91808023
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H17NO5/c1-3-24-16-8-7-12(11(2)20)10-15(16)19-17(21)13-5-4-6-14(9-13)18(22)23/h4-10H,3H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyGFOBMGVVDGTGAJ-UHFFFAOYSA-N
XLogP3.24
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Amino-4-methoxybenzanilide
CID 8426
Ono-3805
CID 11504627
3-[(4-Methoxybenzoyl)amino]benzoic acid
CID 584683
2-[(4-Ethoxybenzoyl)amino]benzoic acid
CID 590977
3-[(4-Butoxybenzoyl)amino]benzoic acid
CID 1712309
Bagremycin B
CID 10447329
2',4-Dimethoxybenzanilide
CID 346050
N-(2-hydroxyphenyl)-4-methoxybenzamide
CID 483826
N-(3-acetylphenyl)-4-methoxybenzamide
CID 773486
5-[4-Carboxy-2-[[1,3-dioxo-3-[4-[(1-oxooctadecyl)amino]phenyl]propyl]amino]phenoxy]isophthalic acid
CID 3411547
N-(3-Acetyl-2-hydroxyphenyl)-4-(4-phenylbutoxy)benzamide
CID 60836
(2S)-2-amino-4-{[4-(2-oxo-2-phenylethoxy)phenyl]carbamoyl}butanoic acid
CID 24901621

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid?
The IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid (CID 91808023) is 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid is CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid?
The InChIKey is GFOBMGVVDGTGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-3-24-16-8-7-12(11(2)20)10-15(16)19-17(21)13-5-4-6-14(9-13)18(22)23/h4-10H,3H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid?
3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid has a molecular weight of 327.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 91808023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).