4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one

C22H18O3 — CID 46887396

IUPAC4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1c(OC(C)c3ccccc3)cccc12
InChIInChI=1S/C22H18O3/c1-14-13-21(23)25-22-17(14)11-12-18-19(22)9-6-10-20(18)24-15(2)16-7-4-3-5-8-16/h3-13,15H,1-2H3
InChIKeyXOSJXMOUZTWNDU-UHFFFAOYSA-N
MW330.38 g/mol
LogP5.39
Rot. Bonds3

About 4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one

4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one (PubChem CID 46887396) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one
PubChem CID46887396
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1c(OC(C)c3ccccc3)cccc12
InChIInChI=1S/C22H18O3/c1-14-13-21(23)25-22-17(14)11-12-18-19(22)9-6-10-20(18)24-15(2)16-7-4-3-5-8-16/h3-13,15H,1-2H3
InChIKeyXOSJXMOUZTWNDU-UHFFFAOYSA-N
XLogP5.39
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.38
LogP ≤ 55.39
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-(1-phenylethoxy)benzo[h]chromen-2-one?
The IUPAC name of 4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one (CID 46887396) is 4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one.
What is the SMILES notation for 4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one?
The canonical SMILES for 4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one is Cc1cc(=O)oc2c1ccc1c(OC(C)c3ccccc3)cccc12.
What is the InChIKey of 4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one?
The InChIKey is XOSJXMOUZTWNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3/c1-14-13-21(23)25-22-17(14)11-12-18-19(22)9-6-10-20(18)24-15(2)16-7-4-3-5-8-16/h3-13,15H,1-2H3.
What are the key properties of 4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one?
4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one has a molecular weight of 330.38 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(1-phenylethoxy)benzo[h]chromen-2-one is sourced from PubChem (CID 46887396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).