1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone

C25H30O2 — CID 143950742

IUPAC1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone
SMILESCCC1CCC([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C25H30O2/c1-3-18-8-10-20(11-9-18)24-16-21-6-4-5-7-23(21)25(24)27-22-14-12-19(13-15-22)17(2)26/h4-7,12-15,18,20,24-25H,3,8-11,16H2,1-2H3/t18?,20?,24-,25+/m0/s1
InChIKeyWFNNYMIBCFWNBC-QDFSKJHDSA-N
MW362.51 g/mol
LogP6.40
Rot. Bonds5

About 1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone

1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone (PubChem CID 143950742) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone
PubChem CID143950742
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Name1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone
SMILESCCC1CCC([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C25H30O2/c1-3-18-8-10-20(11-9-18)24-16-21-6-4-5-7-23(21)25(24)27-22-14-12-19(13-15-22)17(2)26/h4-7,12-15,18,20,24-25H,3,8-11,16H2,1-2H3/t18?,20?,24-,25+/m0/s1
InChIKeyWFNNYMIBCFWNBC-QDFSKJHDSA-N
XLogP6.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone?
The IUPAC name of 1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone (CID 143950742) is 1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone is CCC1CCC([C@@H]2Cc3ccccc3[C@H]2Oc2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of 1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone?
The InChIKey is WFNNYMIBCFWNBC-QDFSKJHDSA-N. The full InChI is InChI=1S/C25H30O2/c1-3-18-8-10-20(11-9-18)24-16-21-6-4-5-7-23(21)25(24)27-22-14-12-19(13-15-22)17(2)26/h4-7,12-15,18,20,24-25H,3,8-11,16H2,1-2H3/t18?,20?,24-,25+/m0/s1.
What are the key properties of 1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone?
1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone has a molecular weight of 362.51 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1S,2S)-2-(4-ethylcyclohexyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]ethanone is sourced from PubChem (CID 143950742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).