[(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate

C24H23ClO5 — CID 100806456

IUPAC[(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate
SMILESCOc1cc(-c2cc3ccccc3oc2=O)c(Cl)cc1C(=O)O[C@H]1CCC[C@@H](C)C1
InChIInChI=1S/C24H23ClO5/c1-14-6-5-8-16(10-14)29-24(27)19-12-20(25)17(13-22(19)28-2)18-11-15-7-3-4-9-21(15)30-23(18)26/h3-4,7,9,11-14,16H,5-6,8,10H2,1-2H3/t14-,16+/m1/s1
InChIKeyDONFBPZWLZLMAR-ZBFHGGJFSA-N
MW426.90 g/mol
LogP5.86
Rot. Bonds4

About [(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate

[(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate (PubChem CID 100806456) has the molecular formula C24H23ClO5 and a molecular weight of 426.90 g/mol. Its IUPAC name is [(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate.

Molecular Properties

Compound Name[(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate
PubChem CID100806456
Molecular FormulaC24H23ClO5
Molecular Weight426.90 g/mol
Exact Mass426.12
IUPAC Name[(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate
SMILESCOc1cc(-c2cc3ccccc3oc2=O)c(Cl)cc1C(=O)O[C@H]1CCC[C@@H](C)C1
InChIInChI=1S/C24H23ClO5/c1-14-6-5-8-16(10-14)29-24(27)19-12-20(25)17(13-22(19)28-2)18-11-15-7-3-4-9-21(15)30-23(18)26/h3-4,7,9,11-14,16H,5-6,8,10H2,1-2H3/t14-,16+/m1/s1
InChIKeyDONFBPZWLZLMAR-ZBFHGGJFSA-N
XLogP5.86
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate?
The IUPAC name of [(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate (CID 100806456) is [(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate.
What is the SMILES notation for [(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate?
The canonical SMILES for [(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate is COc1cc(-c2cc3ccccc3oc2=O)c(Cl)cc1C(=O)O[C@H]1CCC[C@@H](C)C1.
What is the InChIKey of [(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate?
The InChIKey is DONFBPZWLZLMAR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C24H23ClO5/c1-14-6-5-8-16(10-14)29-24(27)19-12-20(25)17(13-22(19)28-2)18-11-15-7-3-4-9-21(15)30-23(18)26/h3-4,7,9,11-14,16H,5-6,8,10H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of [(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate?
[(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate has a molecular weight of 426.90 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-methylcyclohexyl] 5-chloro-2-methoxy-4-(2-oxochromen-3-yl)benzoate is sourced from PubChem (CID 100806456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).