5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid

C14H12ClNO4 — CID 117473771

IUPAC5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)no2)cc(Cl)c2c1CCCO2
InChIInChI=1S/C14H12ClNO4/c1-7-8-3-2-4-19-13(8)10(15)5-9(7)12-6-11(14(17)18)16-20-12/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyMLYCLQVEWPEHPM-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.33
Rot. Bonds2

About 5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid

5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117473771) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID117473771
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)no2)cc(Cl)c2c1CCCO2
InChIInChI=1S/C14H12ClNO4/c1-7-8-3-2-4-19-13(8)10(15)5-9(7)12-6-11(14(17)18)16-20-12/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyMLYCLQVEWPEHPM-UHFFFAOYSA-N
XLogP3.33
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)-1,2-oxazole-3-carboxylic acid
CID 117416541
2-amino-1-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)ethanone
CID 84701574
3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid
CID 117454486
3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid
CID 117427318
5-(2-chloro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117347933
5-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 136968291
5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117418286
1-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)ethanol
CID 84690833
5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 136998049
5-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117391990
5-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxylic acid
CID 136963380
5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid
CID 18802122

Frequently Asked Questions

What is the IUPAC name of 5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid (CID 117473771) is 5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid is Cc1c(-c2cc(C(=O)O)no2)cc(Cl)c2c1CCCO2.
What is the InChIKey of 5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is MLYCLQVEWPEHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-7-8-3-2-4-19-13(8)10(15)5-9(7)12-6-11(14(17)18)16-20-12/h5-6H,2-4H2,1H3,(H,17,18).
What are the key properties of 5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid?
5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 293.71 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117473771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).