1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen

C35H50O2 — CID 143761558

IUPAC1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen
SMILESCCCc1cc(CCC2CCCC2)ccc1C(=O)C[C@H]1CCc2cc(CCC3CCOCC3)ccc2C1.[H][H]
InChIInChI=1S/C35H48O2.H2/c1-2-5-33-23-29(10-8-26-6-3-4-7-26)14-17-34(33)35(36)25-30-13-16-31-22-28(12-15-32(31)24-30)11-9-27-18-20-37-21-19-27;/h12,14-15,17,22-23,26-27,30H,2-11,13,16,18-21,24-25H2,1H3;1H/t30-;/m0./s1
InChIKeyLWMQQLSVDADHSH-CZCBIWLKSA-N
MW502.78 g/mol
LogP8.74
Rot. Bonds11

About 1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen

1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen (PubChem CID 143761558) has the molecular formula C35H50O2 and a molecular weight of 502.78 g/mol. Its IUPAC name is 1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen.

Molecular Properties

Compound Name1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen
PubChem CID143761558
Molecular FormulaC35H50O2
Molecular Weight502.78 g/mol
Exact Mass502.38
IUPAC Name1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen
SMILESCCCc1cc(CCC2CCCC2)ccc1C(=O)C[C@H]1CCc2cc(CCC3CCOCC3)ccc2C1.[H][H]
InChIInChI=1S/C35H48O2.H2/c1-2-5-33-23-29(10-8-26-6-3-4-7-26)14-17-34(33)35(36)25-30-13-16-31-22-28(12-15-32(31)24-30)11-9-27-18-20-37-21-19-27;/h12,14-15,17,22-23,26-27,30H,2-11,13,16,18-21,24-25H2,1H3;1H/t30-;/m0./s1
InChIKeyLWMQQLSVDADHSH-CZCBIWLKSA-N
XLogP8.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen?
The IUPAC name of 1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen (CID 143761558) is 1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen.
What is the SMILES notation for 1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen?
The canonical SMILES for 1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen is CCCc1cc(CCC2CCCC2)ccc1C(=O)C[C@H]1CCc2cc(CCC3CCOCC3)ccc2C1.[H][H].
What is the InChIKey of 1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen?
The InChIKey is LWMQQLSVDADHSH-CZCBIWLKSA-N. The full InChI is InChI=1S/C35H48O2.H2/c1-2-5-33-23-29(10-8-26-6-3-4-7-26)14-17-34(33)35(36)25-30-13-16-31-22-28(12-15-32(31)24-30)11-9-27-18-20-37-21-19-27;/h12,14-15,17,22-23,26-27,30H,2-11,13,16,18-21,24-25H2,1H3;1H/t30-;/m0./s1.
What are the key properties of 1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen?
1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen has a molecular weight of 502.78 g/mol, XLogP of 8.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopentylethyl)-2-propylphenyl]-2-[(2S)-6-[2-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 143761558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).