3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

C23H23ClO3 — CID 78237600

IUPAC3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCc1ccc(COC2CCC3C(=O)C(c4ccccc4Cl)=COC3C2)cc1
InChIInChI=1S/C23H23ClO3/c1-15-6-8-16(9-7-15)13-26-17-10-11-19-22(12-17)27-14-20(23(19)25)18-4-2-3-5-21(18)24/h2-9,14,17,19,22H,10-13H2,1H3
InChIKeyQALMHXBCGVFWHP-UHFFFAOYSA-N
MW382.89 g/mol
LogP5.34
Rot. Bonds4

About 3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78237600) has the molecular formula C23H23ClO3 and a molecular weight of 382.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78237600
Molecular FormulaC23H23ClO3
Molecular Weight382.89 g/mol
Exact Mass382.13
IUPAC Name3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCc1ccc(COC2CCC3C(=O)C(c4ccccc4Cl)=COC3C2)cc1
InChIInChI=1S/C23H23ClO3/c1-15-6-8-16(9-7-15)13-26-17-10-11-19-22(12-17)27-14-20(23(19)25)18-4-2-3-5-21(18)24/h2-9,14,17,19,22H,10-13H2,1H3
InChIKeyQALMHXBCGVFWHP-UHFFFAOYSA-N
XLogP5.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78237600) is 3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is Cc1ccc(COC2CCC3C(=O)C(c4ccccc4Cl)=COC3C2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is QALMHXBCGVFWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO3/c1-15-6-8-16(9-7-15)13-26-17-10-11-19-22(12-17)27-14-20(23(19)25)18-4-2-3-5-21(18)24/h2-9,14,17,19,22H,10-13H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 382.89 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-7-[(4-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78237600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).