5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid

C20H20ClNO4 — CID 119255383

IUPAC5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1C(=O)O
InChIInChI=1S/C20H20ClNO4/c1-13-6-7-14(12-15(13)18(23)24)22-19(25)20(8-10-26-11-9-20)16-4-2-3-5-17(16)21/h2-7,12H,8-11H2,1H3,(H,22,25)(H,23,24)
InChIKeyXYECYNGPIPMXPS-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.03
Rot. Bonds4

About 5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid

5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid (PubChem CID 119255383) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
PubChem CID119255383
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1C(=O)O
InChIInChI=1S/C20H20ClNO4/c1-13-6-7-14(12-15(13)18(23)24)22-19(25)20(8-10-26-11-9-20)16-4-2-3-5-17(16)21/h2-7,12H,8-11H2,1H3,(H,22,25)(H,23,24)
InChIKeyXYECYNGPIPMXPS-UHFFFAOYSA-N
XLogP4.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
CID 119240489
N-(3-chloro-4-methylphenyl)-1-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 110439353
4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide
CID 86897366
5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
CID 115294923
5-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]-2-methylbenzoic acid
CID 119255092
N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide
CID 86897484
4-(2-chlorophenyl)-N-[3,5-dimethyl-4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100685136
N-(3-chloro-4-methylphenyl)-1-phenylcyclobutane-1-carboxamide
CID 110438526
N-(3-chloro-4-methylphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 1289148
4-(2-chlorophenyl)-N-(3-cyano-4-ethoxyphenyl)oxane-4-carboxamide
CID 100749425
1-(2-chlorophenyl)-N-(4-methoxy-3-methylphenyl)cyclohexane-1-carboxamide
CID 100676610
(2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid
CID 119238677

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid?
The IUPAC name of 5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid (CID 119255383) is 5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid is Cc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1C(=O)O.
What is the InChIKey of 5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid?
The InChIKey is XYECYNGPIPMXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-13-6-7-14(12-15(13)18(23)24)22-19(25)20(8-10-26-11-9-20)16-4-2-3-5-17(16)21/h2-7,12H,8-11H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid?
5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid has a molecular weight of 373.84 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 119255383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).