9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one

C23H22O4 — CID 155216975

IUPAC9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one
SMILESCC1=CC(C/C(C)=C\COc2c3c(cc4ccc(=O)oc24)C=CC3)CC1=O
InChIInChI=1S/C23H22O4/c1-14(10-16-11-15(2)20(24)12-16)8-9-26-23-19-5-3-4-17(19)13-18-6-7-21(25)27-22(18)23/h3-4,6-8,11,13,16H,5,9-10,12H2,1-2H3/b14-8-
InChIKeyQEDCIBXCQPTAJZ-ZSOIEALJSA-N
MW362.43 g/mol
LogP4.61
Rot. Bonds5

About 9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one

9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one (PubChem CID 155216975) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one
PubChem CID155216975
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one
SMILESCC1=CC(C/C(C)=C\COc2c3c(cc4ccc(=O)oc24)C=CC3)CC1=O
InChIInChI=1S/C23H22O4/c1-14(10-16-11-15(2)20(24)12-16)8-9-26-23-19-5-3-4-17(19)13-18-6-7-21(25)27-22(18)23/h3-4,6-8,11,13,16H,5,9-10,12H2,1-2H3/b14-8-
InChIKeyQEDCIBXCQPTAJZ-ZSOIEALJSA-N
XLogP4.61
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one?
The IUPAC name of 9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one (CID 155216975) is 9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one is CC1=CC(C/C(C)=C\COc2c3c(cc4ccc(=O)oc24)C=CC3)CC1=O.
What is the InChIKey of 9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one?
The InChIKey is QEDCIBXCQPTAJZ-ZSOIEALJSA-N. The full InChI is InChI=1S/C23H22O4/c1-14(10-16-11-15(2)20(24)12-16)8-9-26-23-19-5-3-4-17(19)13-18-6-7-21(25)27-22(18)23/h3-4,6-8,11,13,16H,5,9-10,12H2,1-2H3/b14-8-.
What are the key properties of 9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one?
9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one has a molecular weight of 362.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-3-methyl-4-(3-methyl-4-oxocyclopent-2-en-1-yl)but-2-enoxy]-8H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 155216975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).