5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one

C19H20O6 — CID 10246893

IUPAC5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
SMILESCOc1ccc(C2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)cc1
InChIInChI=1S/C19H20O6/c1-21-12-7-5-11(6-8-12)13-9-16(20)25-14-10-15(22-2)18(23-3)19(24-4)17(13)14/h5-8,10,13H,9H2,1-4H3
InChIKeySESJRUNSSITKMH-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.16
Rot. Bonds5

About 5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one

5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one (PubChem CID 10246893) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
PubChem CID10246893
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
SMILESCOc1ccc(C2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)cc1
InChIInChI=1S/C19H20O6/c1-21-12-7-5-11(6-8-12)13-9-16(20)25-14-10-15(22-2)18(23-3)19(24-4)17(13)14/h5-8,10,13H,9H2,1-4H3
InChIKeySESJRUNSSITKMH-UHFFFAOYSA-N
XLogP3.16
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
The IUPAC name of 5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one (CID 10246893) is 5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for 5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for 5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one is COc1ccc(C2CC(=O)Oc3cc(OC)c(OC)c(OC)c32)cc1.
What is the InChIKey of 5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
The InChIKey is SESJRUNSSITKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-21-12-7-5-11(6-8-12)13-9-16(20)25-14-10-15(22-2)18(23-3)19(24-4)17(13)14/h5-8,10,13H,9H2,1-4H3.
What are the key properties of 5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one?
5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 344.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 10246893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).