7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one

C22H16O2 — CID 155533247

IUPAC7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one
SMILESCc1cccc2c1ccc1c(/C=C/c3ccccc3)cc(=O)oc12
InChIInChI=1S/C22H16O2/c1-15-6-5-9-20-18(15)12-13-19-17(14-21(23)24-22(19)20)11-10-16-7-3-2-4-8-16/h2-14H,1H3/b11-10+
InChIKeyXJVHBENMQYGKJW-ZHACJKMWSA-N
MW312.37 g/mol
LogP5.43
Rot. Bonds2

About 7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one

7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one (PubChem CID 155533247) has the molecular formula C22H16O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one
PubChem CID155533247
Molecular FormulaC22H16O2
Molecular Weight312.37 g/mol
Exact Mass312.12
IUPAC Name7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one
SMILESCc1cccc2c1ccc1c(/C=C/c3ccccc3)cc(=O)oc12
InChIInChI=1S/C22H16O2/c1-15-6-5-9-20-18(15)12-13-19-17(14-21(23)24-22(19)20)11-10-16-7-3-2-4-8-16/h2-14H,1H3/b11-10+
InChIKeyXJVHBENMQYGKJW-ZHACJKMWSA-N
XLogP5.43
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.37
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one?
The IUPAC name of 7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one (CID 155533247) is 7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one?
The canonical SMILES for 7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one is Cc1cccc2c1ccc1c(/C=C/c3ccccc3)cc(=O)oc12.
What is the InChIKey of 7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one?
The InChIKey is XJVHBENMQYGKJW-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H16O2/c1-15-6-5-9-20-18(15)12-13-19-17(14-21(23)24-22(19)20)11-10-16-7-3-2-4-8-16/h2-14H,1H3/b11-10+.
What are the key properties of 7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one?
7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one has a molecular weight of 312.37 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[(E)-2-phenylethenyl]benzo[h]chromen-2-one is sourced from PubChem (CID 155533247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).