(1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid

C14H11Cl2NO3 — CID 107675970

IUPAC(1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C14H11Cl2NO3/c15-7-5-10(16)12-11(6-7)17-13(20-12)8-3-1-2-4-9(8)14(18)19/h1-2,5-6,8-9H,3-4H2,(H,18,19)/t8-,9+/m1/s1
InChIKeyZLHVUUPMUCPHON-BDAKNGLRSA-N
MW312.15 g/mol
LogP4.27
Rot. Bonds2

About (1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 107675970) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is (1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID107675970
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Name(1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1c1nc2cc(Cl)cc(Cl)c2o1
InChIInChI=1S/C14H11Cl2NO3/c15-7-5-10(16)12-11(6-7)17-13(20-12)8-3-1-2-4-9(8)14(18)19/h1-2,5-6,8-9H,3-4H2,(H,18,19)/t8-,9+/m1/s1
InChIKeyZLHVUUPMUCPHON-BDAKNGLRSA-N
XLogP4.27
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-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

(1S,6R)-6-(7-chloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 104963016
6-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid
CID 82720239
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 107675946
2-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)-4-methylcyclopentane-1-carboxylic acid
CID 114392611
1-(5,7-dichloro-1,3-benzoxazol-2-yl)azetidine-3-carboxylic acid
CID 122064411
(1S,6S)-6-(2,4-dichlorophenyl)cyclohex-3-ene-1-carboxylic acid
CID 34364287
2-(7-chloro-5-fluoro-1,3-benzoxazol-2-yl)-4-ethylcyclopentane-1-carboxylic acid
CID 114512884
6-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150093
4-(5,7-dichloro-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine
CID 107676271
2-[(5,7-dichloro-1,3-benzoxazol-2-yl)-methylamino]propanoic acid
CID 122048793
6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150102
3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylbutanoic acid
CID 107675982

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid (CID 107675970) is (1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1c1nc2cc(Cl)cc(Cl)c2o1.
What is the InChIKey of (1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZLHVUUPMUCPHON-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c15-7-5-10(16)12-11(6-7)17-13(20-12)8-3-1-2-4-9(8)14(18)19/h1-2,5-6,8-9H,3-4H2,(H,18,19)/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 312.15 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 107675970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).