3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid

C25H19ClN2O6 — CID 23972173

IUPAC3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C25H19ClN2O6/c1-2-20(22(29)27-19-13-14(24(30)31)11-12-17(19)26)34-25(32)16-8-4-3-7-15(16)23-28-18-9-5-6-10-21(18)33-23/h3-13,20H,2H2,1H3,(H,27,29)(H,30,31)
InChIKeyBNOYYMFJLSRSGS-UHFFFAOYSA-N
MW478.89 g/mol
LogP5.42
Rot. Bonds7

About 3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid

3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid (PubChem CID 23972173) has the molecular formula C25H19ClN2O6 and a molecular weight of 478.89 g/mol. Its IUPAC name is 3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid
PubChem CID23972173
Molecular FormulaC25H19ClN2O6
Molecular Weight478.89 g/mol
Exact Mass478.09
IUPAC Name3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C25H19ClN2O6/c1-2-20(22(29)27-19-13-14(24(30)31)11-12-17(19)26)34-25(32)16-8-4-3-7-15(16)23-28-18-9-5-6-10-21(18)33-23/h3-13,20H,2H2,1H3,(H,27,29)(H,30,31)
InChIKeyBNOYYMFJLSRSGS-UHFFFAOYSA-N
XLogP5.42
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.89
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23944155
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773773
[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23860521
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23773774
[1-[(2-methylquinolin-4-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23803038
4-[[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxyacetyl]amino]benzoic acid
CID 23859806
[2-(4-chlorophenyl)-2-oxoethyl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23831669
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 8-(1,3-benzoxazol-2-yl)naphthalene-1-carboxylate
CID 23915939
2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid
CID 23745044
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23944161
[1-[(2-methylquinolin-4-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23944297
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 25039802

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid?
The IUPAC name of 3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid (CID 23972173) is 3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid is CCC(OC(=O)c1ccccc1-c1nc2ccccc2o1)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid?
The InChIKey is BNOYYMFJLSRSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O6/c1-2-20(22(29)27-19-13-14(24(30)31)11-12-17(19)26)34-25(32)16-8-4-3-7-15(16)23-28-18-9-5-6-10-21(18)33-23/h3-13,20H,2H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid?
3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid has a molecular weight of 478.89 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxybutanoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 23972173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).