4-methyl-7-phenylmethoxybenzo[h]chromen-2-one

C21H16O3 — CID 46830305

IUPAC4-methyl-7-phenylmethoxybenzo[h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1c(OCc3ccccc3)cccc12
InChIInChI=1S/C21H16O3/c1-14-12-20(22)24-21-16(14)10-11-17-18(21)8-5-9-19(17)23-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3
InChIKeyDRZOFBSFLPPFOI-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.83
Rot. Bonds3

About 4-methyl-7-phenylmethoxybenzo[h]chromen-2-one

4-methyl-7-phenylmethoxybenzo[h]chromen-2-one (PubChem CID 46830305) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-methyl-7-phenylmethoxybenzo[h]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-phenylmethoxybenzo[h]chromen-2-one
PubChem CID46830305
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name4-methyl-7-phenylmethoxybenzo[h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1c(OCc3ccccc3)cccc12
InChIInChI=1S/C21H16O3/c1-14-12-20(22)24-21-16(14)10-11-17-18(21)8-5-9-19(17)23-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3
InChIKeyDRZOFBSFLPPFOI-UHFFFAOYSA-N
XLogP4.83
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-phenylmethoxybenzo[h]chromen-2-one?
The IUPAC name of 4-methyl-7-phenylmethoxybenzo[h]chromen-2-one (CID 46830305) is 4-methyl-7-phenylmethoxybenzo[h]chromen-2-one.
What is the SMILES notation for 4-methyl-7-phenylmethoxybenzo[h]chromen-2-one?
The canonical SMILES for 4-methyl-7-phenylmethoxybenzo[h]chromen-2-one is Cc1cc(=O)oc2c1ccc1c(OCc3ccccc3)cccc12.
What is the InChIKey of 4-methyl-7-phenylmethoxybenzo[h]chromen-2-one?
The InChIKey is DRZOFBSFLPPFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c1-14-12-20(22)24-21-16(14)10-11-17-18(21)8-5-9-19(17)23-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3.
What are the key properties of 4-methyl-7-phenylmethoxybenzo[h]chromen-2-one?
4-methyl-7-phenylmethoxybenzo[h]chromen-2-one has a molecular weight of 316.36 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-phenylmethoxybenzo[h]chromen-2-one is sourced from PubChem (CID 46830305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).