8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one

C20H18O5 — CID 1263976

IUPAC8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one
SMILESCOc1ccc(C)cc1C(=O)Cc1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C20H18O5/c1-12-7-8-17(23-2)15(9-12)16(21)11-14-10-13-5-4-6-18(24-3)19(13)25-20(14)22/h4-10H,11H2,1-3H3
InChIKeyBNHIFRGACLZYQQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.54
Rot. Bonds5

About 8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one

8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one (PubChem CID 1263976) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one.

Molecular Properties

Compound Name8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one
PubChem CID1263976
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one
SMILESCOc1ccc(C)cc1C(=O)Cc1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C20H18O5/c1-12-7-8-17(23-2)15(9-12)16(21)11-14-10-13-5-4-6-18(24-3)19(13)25-20(14)22/h4-10H,11H2,1-3H3
InChIKeyBNHIFRGACLZYQQ-UHFFFAOYSA-N
XLogP3.54
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one?
The IUPAC name of 8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one (CID 1263976) is 8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one.
What is the SMILES notation for 8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one?
The canonical SMILES for 8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one is COc1ccc(C)cc1C(=O)Cc1cc2cccc(OC)c2oc1=O.
What is the InChIKey of 8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one?
The InChIKey is BNHIFRGACLZYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-12-7-8-17(23-2)15(9-12)16(21)11-14-10-13-5-4-6-18(24-3)19(13)25-20(14)22/h4-10H,11H2,1-3H3.
What are the key properties of 8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one?
8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one has a molecular weight of 338.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-[2-(2-methoxy-5-methylphenyl)-2-oxoethyl]chromen-2-one is sourced from PubChem (CID 1263976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).