2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate

C29H24ClNO10 — CID 161052521

IUPAC2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1ncco1.COC(=O)c1ccccc1C(=O)Cl.COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H9NO3.C9H7ClO3.C9H8O4/c1-14-11(13)9-5-3-2-4-8(9)10-12-6-7-15-10;2*1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-7H,1H3;2-5H,1H3;2-5H,1H3,(H,10,11)
InChIKeyUCIAZKPJVWEFQJ-UHFFFAOYSA-N
MW581.96 g/mol
LogP5.15
Rot. Bonds6

About 2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate

2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate (PubChem CID 161052521) has the molecular formula C29H24ClNO10 and a molecular weight of 581.96 g/mol. Its IUPAC name is 2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate.

Molecular Properties

Compound Name2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate
PubChem CID161052521
Molecular FormulaC29H24ClNO10
Molecular Weight581.96 g/mol
Exact Mass581.11
IUPAC Name2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1ncco1.COC(=O)c1ccccc1C(=O)Cl.COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H9NO3.C9H7ClO3.C9H8O4/c1-14-11(13)9-5-3-2-4-8(9)10-12-6-7-15-10;2*1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-7H,1H3;2-5H,1H3;2-5H,1H3,(H,10,11)
InChIKeyUCIAZKPJVWEFQJ-UHFFFAOYSA-N
XLogP5.15
TPSA159.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.96
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-oxazol-2-yl)phenyl]-2-oxoacetic acid
CID 117308845
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-bromo-3-(1,3-oxazol-2-yl)pyridine-4-carboxylate
CID 175706536
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride
CID 88617430
3-methyl-2-(1,3-oxazol-2-yl)benzoic acid
CID 90411827
methyl 2-(1-phenylisoquinolin-4-yl)benzoate
CID 147957016
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
methyl 2-(2-chlorophenyl)benzoate
CID 1393589
dimethyl 6-amino-5-cyano-1-[2-(1,3-oxazol-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645022
methyl 5-[[5-[2-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-1,3-oxazol-2-yl]amino]-2-(1,3-oxazol-2-yl)benzoate
CID 67559861
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate?
The IUPAC name of 2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate (CID 161052521) is 2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate.
What is the SMILES notation for 2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate?
The canonical SMILES for 2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate is COC(=O)c1ccccc1-c1ncco1.COC(=O)c1ccccc1C(=O)Cl.COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate?
The InChIKey is UCIAZKPJVWEFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3.C9H7ClO3.C9H8O4/c1-14-11(13)9-5-3-2-4-8(9)10-12-6-7-15-10;2*1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-7H,1H3;2-5H,1H3;2-5H,1H3,(H,10,11).
What are the key properties of 2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate?
2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate has a molecular weight of 581.96 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylbenzoic acid;methyl 2-carbonochloridoylbenzoate;methyl 2-(1,3-oxazol-2-yl)benzoate is sourced from PubChem (CID 161052521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).