4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one

C18H18O3 — CID 12841849

IUPAC4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one
SMILESCOc1ccc(C2CC(=O)Oc3cc(C)cc(C)c32)cc1
InChIInChI=1S/C18H18O3/c1-11-8-12(2)18-15(10-17(19)21-16(18)9-11)13-4-6-14(20-3)7-5-13/h4-9,15H,10H2,1-3H3
InChIKeyRRMPUXFNXPFWIG-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.75
Rot. Bonds2

About 4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one

4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one (PubChem CID 12841849) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one
PubChem CID12841849
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one
SMILESCOc1ccc(C2CC(=O)Oc3cc(C)cc(C)c32)cc1
InChIInChI=1S/C18H18O3/c1-11-8-12(2)18-15(10-17(19)21-16(18)9-11)13-4-6-14(20-3)7-5-13/h4-9,15H,10H2,1-3H3
InChIKeyRRMPUXFNXPFWIG-UHFFFAOYSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one?
The IUPAC name of 4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one (CID 12841849) is 4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one is COc1ccc(C2CC(=O)Oc3cc(C)cc(C)c32)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one?
The InChIKey is RRMPUXFNXPFWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-11-8-12(2)18-15(10-17(19)21-16(18)9-11)13-4-6-14(20-3)7-5-13/h4-9,15H,10H2,1-3H3.
What are the key properties of 4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one?
4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one has a molecular weight of 282.34 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-5,7-dimethyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 12841849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).