3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid

C18H18ClNO4 — CID 28673178

IUPAC3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid
SMILESCC[C@H](C)Oc1cccc(C(=O)Nc2cc(C(=O)O)ccc2Cl)c1
InChIInChI=1S/C18H18ClNO4/c1-3-11(2)24-14-6-4-5-12(9-14)17(21)20-16-10-13(18(22)23)7-8-15(16)19/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKeyWMMFLKCDFBQOSP-NSHDSACASA-N
MW347.80 g/mol
LogP4.47
Rot. Bonds6

About 3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid

3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid (PubChem CID 28673178) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is 3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid
PubChem CID28673178
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid
SMILESCC[C@H](C)Oc1cccc(C(=O)Nc2cc(C(=O)O)ccc2Cl)c1
InChIInChI=1S/C18H18ClNO4/c1-3-11(2)24-14-6-4-5-12(9-14)17(21)20-16-10-13(18(22)23)7-8-15(16)19/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKeyWMMFLKCDFBQOSP-NSHDSACASA-N
XLogP4.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 4506174
3-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]-4-methylbenzoic acid
CID 28673203
3-butan-2-yloxy-N-(2,4-dichlorophenyl)benzamide
CID 17149678
3-butan-2-yloxy-N-(6-chloro-2-phenylbenzotriazol-5-yl)benzamide
CID 17220322
4-butan-2-yloxy-N-(2-chlorophenyl)benzamide
CID 17141187
3-butan-2-yloxy-N-(3-chlorophenyl)benzamide
CID 17149674
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-3-[(2S)-butan-2-yl]oxybenzamide
CID 41316307
3-[(2S)-butan-2-yl]oxy-N'-(4-chlorobenzoyl)benzohydrazide
CID 40614005
4-chloro-3-[(3-methoxybenzoyl)amino]-N-(3-methylbutyl)benzamide
CID 1228530
4-chloro-3-[[3-(difluoromethoxy)benzoyl]amino]benzamide
CID 56785873
2,4-dichloro-5-[(3-propan-2-yloxybenzoyl)amino]benzoic acid
CID 28672335
propan-2-yl 4-[[3-[(2R)-butan-2-yl]oxybenzoyl]amino]benzoate
CID 40769471

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid (CID 28673178) is 3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid is CC[C@H](C)Oc1cccc(C(=O)Nc2cc(C(=O)O)ccc2Cl)c1.
What is the InChIKey of 3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid?
The InChIKey is WMMFLKCDFBQOSP-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-3-11(2)24-14-6-4-5-12(9-14)17(21)20-16-10-13(18(22)23)7-8-15(16)19/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23)/t11-/m0/s1.
What are the key properties of 3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid?
3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid has a molecular weight of 347.80 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2S)-butan-2-yl]oxybenzoyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 28673178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).