4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one

C23H18O3 — CID 155546459

IUPAC4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one
SMILESCOc1ccccc1/C=C/c1cc(=O)oc2c1ccc1c(C)cccc12
InChIInChI=1S/C23H18O3/c1-15-6-5-8-20-18(15)12-13-19-17(14-22(24)26-23(19)20)11-10-16-7-3-4-9-21(16)25-2/h3-14H,1-2H3/b11-10+
InChIKeyAVQKELCIWUFXRO-ZHACJKMWSA-N
MW342.39 g/mol
LogP5.43
Rot. Bonds3

About 4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one

4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one (PubChem CID 155546459) has the molecular formula C23H18O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is 4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one.

Molecular Properties

Compound Name4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one
PubChem CID155546459
Molecular FormulaC23H18O3
Molecular Weight342.39 g/mol
Exact Mass342.13
IUPAC Name4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one
SMILESCOc1ccccc1/C=C/c1cc(=O)oc2c1ccc1c(C)cccc12
InChIInChI=1S/C23H18O3/c1-15-6-5-8-20-18(15)12-13-19-17(14-22(24)26-23(19)20)11-10-16-7-3-4-9-21(16)25-2/h3-14H,1-2H3/b11-10+
InChIKeyAVQKELCIWUFXRO-ZHACJKMWSA-N
XLogP5.43
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.39
LogP ≤ 55.43
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-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one?
The IUPAC name of 4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one (CID 155546459) is 4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one.
What is the SMILES notation for 4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one?
The canonical SMILES for 4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one is COc1ccccc1/C=C/c1cc(=O)oc2c1ccc1c(C)cccc12.
What is the InChIKey of 4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one?
The InChIKey is AVQKELCIWUFXRO-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H18O3/c1-15-6-5-8-20-18(15)12-13-19-17(14-22(24)26-23(19)20)11-10-16-7-3-4-9-21(16)25-2/h3-14H,1-2H3/b11-10+.
What are the key properties of 4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one?
4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one has a molecular weight of 342.39 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2-methoxyphenyl)ethenyl]-7-methylbenzo[h]chromen-2-one is sourced from PubChem (CID 155546459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).