6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one

C17H15ClO4 — CID 4282475

IUPAC6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3cc(Cl)ccc3O2)cc1OC
InChIInChI=1S/C17H15ClO4/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-8,16H,9H2,1-2H3
InChIKeyVWGNKHPAHTYIRK-UHFFFAOYSA-N
MW318.76 g/mol
LogP4.06
Rot. Bonds3

About 6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one

6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 4282475) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is 6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID4282475
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3cc(Cl)ccc3O2)cc1OC
InChIInChI=1S/C17H15ClO4/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-8,16H,9H2,1-2H3
InChIKeyVWGNKHPAHTYIRK-UHFFFAOYSA-N
XLogP4.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one (CID 4282475) is 6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one is COc1ccc(C2CC(=O)c3cc(Cl)ccc3O2)cc1OC.
What is the InChIKey of 6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is VWGNKHPAHTYIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-8,16H,9H2,1-2H3.
What are the key properties of 6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one?
6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 318.76 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3,4-dimethoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 4282475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).