1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one

C27H28O — CID 143951001

IUPAC1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(C#C[C@H]2c3ccccc3C[C@@H]2C2=CCCCC2)cc1
InChIInChI=1S/C27H28O/c1-2-8-27(28)22-16-13-20(14-17-22)15-18-25-24-12-7-6-11-23(24)19-26(25)21-9-4-3-5-10-21/h6-7,9,11-14,16-17,25-26H,2-5,8,10,19H2,1H3/t25-,26+/m0/s1
InChIKeyKPAUNTYTVADAMI-IZZNHLLZSA-N
MW368.52 g/mol
LogP6.48
Rot. Bonds4

About 1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one

1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one (PubChem CID 143951001) has the molecular formula C27H28O and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one
PubChem CID143951001
Molecular FormulaC27H28O
Molecular Weight368.52 g/mol
Exact Mass368.21
IUPAC Name1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(C#C[C@H]2c3ccccc3C[C@@H]2C2=CCCCC2)cc1
InChIInChI=1S/C27H28O/c1-2-8-27(28)22-16-13-20(14-17-22)15-18-25-24-12-7-6-11-23(24)19-26(25)21-9-4-3-5-10-21/h6-7,9,11-14,16-17,25-26H,2-5,8,10,19H2,1H3/t25-,26+/m0/s1
InChIKeyKPAUNTYTVADAMI-IZZNHLLZSA-N
XLogP6.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one?
The IUPAC name of 1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one (CID 143951001) is 1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one is CCCC(=O)c1ccc(C#C[C@H]2c3ccccc3C[C@@H]2C2=CCCCC2)cc1.
What is the InChIKey of 1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one?
The InChIKey is KPAUNTYTVADAMI-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H28O/c1-2-8-27(28)22-16-13-20(14-17-22)15-18-25-24-12-7-6-11-23(24)19-26(25)21-9-4-3-5-10-21/h6-7,9,11-14,16-17,25-26H,2-5,8,10,19H2,1H3/t25-,26+/m0/s1.
What are the key properties of 1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one?
1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one has a molecular weight of 368.52 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(1S,2S)-2-(cyclohexen-1-yl)-2,3-dihydro-1H-inden-1-yl]ethynyl]phenyl]butan-1-one is sourced from PubChem (CID 143951001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).