1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone

C26H20O2 — CID 101467024

IUPAC1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone
SMILESCC(=O)[C@]1(C#Cc2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H20O2/c1-19(27)26(18-17-20-11-5-2-6-12-20)23(21-13-7-3-8-14-21)24(26)25(28)22-15-9-4-10-16-22/h2-16,23-24H,1H3/t23-,24+,26+/m1/s1
InChIKeyHQPINJLVIWHHQP-USZFVNFHSA-N
MW364.44 g/mol
LogP4.91
Rot. Bonds4

About 1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone

1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone (PubChem CID 101467024) has the molecular formula C26H20O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone
PubChem CID101467024
Molecular FormulaC26H20O2
Molecular Weight364.44 g/mol
Exact Mass364.15
IUPAC Name1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone
SMILESCC(=O)[C@]1(C#Cc2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H20O2/c1-19(27)26(18-17-20-11-5-2-6-12-20)23(21-13-7-3-8-14-21)24(26)25(28)22-15-9-4-10-16-22/h2-16,23-24H,1H3/t23-,24+,26+/m1/s1
InChIKeyHQPINJLVIWHHQP-USZFVNFHSA-N
XLogP4.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone?
The IUPAC name of 1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone (CID 101467024) is 1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone?
The canonical SMILES for 1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone is CC(=O)[C@]1(C#Cc2ccccc2)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of 1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone?
The InChIKey is HQPINJLVIWHHQP-USZFVNFHSA-N. The full InChI is InChI=1S/C26H20O2/c1-19(27)26(18-17-20-11-5-2-6-12-20)23(21-13-7-3-8-14-21)24(26)25(28)22-15-9-4-10-16-22/h2-16,23-24H,1H3/t23-,24+,26+/m1/s1.
What are the key properties of 1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone?
1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone has a molecular weight of 364.44 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S)-2-benzoyl-3-phenyl-1-(2-phenylethynyl)cyclopropyl]ethanone is sourced from PubChem (CID 101467024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).