[2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate

C22H15ClO5 — CID 7742643

IUPAC[2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate
SMILESCc1cc2oc(-c3ccccc3Cl)c(OC(=O)c3ccco3)c(=O)c2cc1C
InChIInChI=1S/C22H15ClO5/c1-12-10-15-18(11-13(12)2)27-20(14-6-3-4-7-16(14)23)21(19(15)24)28-22(25)17-8-5-9-26-17/h3-11H,1-2H3
InChIKeyCKCOOXOYCLYYBY-UHFFFAOYSA-N
MW394.81 g/mol
LogP5.54
Rot. Bonds3

About [2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate

[2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate (PubChem CID 7742643) has the molecular formula C22H15ClO5 and a molecular weight of 394.81 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate
PubChem CID7742643
Molecular FormulaC22H15ClO5
Molecular Weight394.81 g/mol
Exact Mass394.06
IUPAC Name[2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate
SMILESCc1cc2oc(-c3ccccc3Cl)c(OC(=O)c3ccco3)c(=O)c2cc1C
InChIInChI=1S/C22H15ClO5/c1-12-10-15-18(11-13(12)2)27-20(14-6-3-4-7-16(14)23)21(19(15)24)28-22(25)17-8-5-9-26-17/h3-11H,1-2H3
InChIKeyCKCOOXOYCLYYBY-UHFFFAOYSA-N
XLogP5.54
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.81
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate (CID 7742643) is [2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate is Cc1cc2oc(-c3ccccc3Cl)c(OC(=O)c3ccco3)c(=O)c2cc1C.
What is the InChIKey of [2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate?
The InChIKey is CKCOOXOYCLYYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClO5/c1-12-10-15-18(11-13(12)2)27-20(14-6-3-4-7-16(14)23)21(19(15)24)28-22(25)17-8-5-9-26-17/h3-11H,1-2H3.
What are the key properties of [2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate?
[2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate has a molecular weight of 394.81 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl] furan-2-carboxylate is sourced from PubChem (CID 7742643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).