2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one

C22H18O5 — CID 5197944

IUPAC2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3ccc4ccccc4c3o2)cc(OC)c1OC
InChIInChI=1S/C22H18O5/c1-24-19-10-14(11-20(25-2)22(19)26-3)18-12-17(23)16-9-8-13-6-4-5-7-15(13)21(16)27-18/h4-12H,1-3H3
InChIKeyZTEFMPWLDDKYMW-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.64
Rot. Bonds4

About 2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one

2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one (PubChem CID 5197944) has the molecular formula C22H18O5 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one
PubChem CID5197944
Molecular FormulaC22H18O5
Molecular Weight362.38 g/mol
Exact Mass362.12
IUPAC Name2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one
SMILESCOc1cc(-c2cc(=O)c3ccc4ccccc4c3o2)cc(OC)c1OC
InChIInChI=1S/C22H18O5/c1-24-19-10-14(11-20(25-2)22(19)26-3)18-12-17(23)16-9-8-13-6-4-5-7-15(13)21(16)27-18/h4-12H,1-3H3
InChIKeyZTEFMPWLDDKYMW-UHFFFAOYSA-N
XLogP4.64
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one (CID 5197944) is 2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one is COc1cc(-c2cc(=O)c3ccc4ccccc4c3o2)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one?
The InChIKey is ZTEFMPWLDDKYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O5/c1-24-19-10-14(11-20(25-2)22(19)26-3)18-12-17(23)16-9-8-13-6-4-5-7-15(13)21(16)27-18/h4-12H,1-3H3.
What are the key properties of 2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one?
2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one has a molecular weight of 362.38 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)benzo[h]chromen-4-one is sourced from PubChem (CID 5197944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).