cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate

C22H18Cl2O4 — CID 91688807

IUPACcyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate
SMILESO=C(OC1CCCCC1)c1cc(Cl)c(Cl)c(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H18Cl2O4/c23-18-12-14(21(25)27-15-7-2-1-3-8-15)11-16(20(18)24)17-10-13-6-4-5-9-19(13)28-22(17)26/h4-6,9-12,15H,1-3,7-8H2
InChIKeyUAGRGDRHGPINAU-UHFFFAOYSA-N
MW417.29 g/mol
LogP6.26
Rot. Bonds3

About cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate

cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate (PubChem CID 91688807) has the molecular formula C22H18Cl2O4 and a molecular weight of 417.29 g/mol. Its IUPAC name is cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate.

Molecular Properties

Compound Namecyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate
PubChem CID91688807
Molecular FormulaC22H18Cl2O4
Molecular Weight417.29 g/mol
Exact Mass416.06
IUPAC Namecyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate
SMILESO=C(OC1CCCCC1)c1cc(Cl)c(Cl)c(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H18Cl2O4/c23-18-12-14(21(25)27-15-7-2-1-3-8-15)11-16(20(18)24)17-10-13-6-4-5-9-19(13)28-22(17)26/h4-6,9-12,15H,1-3,7-8H2
InChIKeyUAGRGDRHGPINAU-UHFFFAOYSA-N
XLogP6.26
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.29
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate?
The IUPAC name of cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate (CID 91688807) is cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate.
What is the SMILES notation for cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate?
The canonical SMILES for cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate is O=C(OC1CCCCC1)c1cc(Cl)c(Cl)c(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate?
The InChIKey is UAGRGDRHGPINAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O4/c23-18-12-14(21(25)27-15-7-2-1-3-8-15)11-16(20(18)24)17-10-13-6-4-5-9-19(13)28-22(17)26/h4-6,9-12,15H,1-3,7-8H2.
What are the key properties of cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate?
cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate has a molecular weight of 417.29 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3,4-dichloro-5-(2-oxochromen-3-yl)benzoate is sourced from PubChem (CID 91688807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).