7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one

C18H17ClO3 — CID 15609637

IUPAC7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2O1
InChIInChI=1S/C18H17ClO3/c1-18(2)10-16(20)15-8-7-14(9-17(15)22-18)21-11-12-3-5-13(19)6-4-12/h3-9H,10-11H2,1-2H3
InChIKeyHIXAOBOBFPPMLQ-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.66
Rot. Bonds3

About 7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one

7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one (PubChem CID 15609637) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one
PubChem CID15609637
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2O1
InChIInChI=1S/C18H17ClO3/c1-18(2)10-16(20)15-8-7-14(9-17(15)22-18)21-11-12-3-5-13(19)6-4-12/h3-9H,10-11H2,1-2H3
InChIKeyHIXAOBOBFPPMLQ-UHFFFAOYSA-N
XLogP4.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one (CID 15609637) is 7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one is CC1(C)CC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2O1.
What is the InChIKey of 7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is HIXAOBOBFPPMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-18(2)10-16(20)15-8-7-14(9-17(15)22-18)21-11-12-3-5-13(19)6-4-12/h3-9H,10-11H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one?
7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 316.78 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 15609637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).