1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene

C31H40O2 — CID 170193958

IUPAC1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene
SMILESCCOc1ccc(C(C)(C)[C@@](C)(c2ccc(OC)cc2)C(C)(C)c2ccc(CC)cc2)cc1
InChIInChI=1S/C31H40O2/c1-9-23-11-13-24(14-12-23)29(3,4)31(7,26-17-19-27(32-8)20-18-26)30(5,6)25-15-21-28(22-16-25)33-10-2/h11-22H,9-10H2,1-8H3/t31-/m0/s1
InChIKeyDADSSNMAWMTWNN-HKBQPEDESA-N
MW444.66 g/mol
LogP7.87
Rot. Bonds9

About 1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene

1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene (PubChem CID 170193958) has the molecular formula C31H40O2 and a molecular weight of 444.66 g/mol. Its IUPAC name is 1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene
PubChem CID170193958
Molecular FormulaC31H40O2
Molecular Weight444.66 g/mol
Exact Mass444.30
IUPAC Name1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene
SMILESCCOc1ccc(C(C)(C)[C@@](C)(c2ccc(OC)cc2)C(C)(C)c2ccc(CC)cc2)cc1
InChIInChI=1S/C31H40O2/c1-9-23-11-13-24(14-12-23)29(3,4)31(7,26-17-19-27(32-8)20-18-26)30(5,6)25-15-21-28(22-16-25)33-10-2/h11-22H,9-10H2,1-8H3/t31-/m0/s1
InChIKeyDADSSNMAWMTWNN-HKBQPEDESA-N
XLogP7.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-2-amine
CID 63273223
1-ethyl-4-methylbenzene;methane;1-methoxy-4-methylbenzene;1,4-xylene
CID 157430816
1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 21449166
4-ethoxy-N-[2-(4-ethylphenoxy)propyl]aniline
CID 54796515
1-butyl-4-[2-(4-ethoxyphenyl)propan-2-yl]benzene
CID 54365174
1-butyl-4-[2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 170603027
1-tert-butyl-4-ethylbenzene
CID 157359507
1-ethyl-4-(methoxymethoxy)benzene
CID 54365082
1-methoxy-4-[1,1,3-tris(4-methoxyphenyl)propyl]benzene
CID 22900338
(4-ethylphenyl)-bis(4-methoxyphenyl)-methylphosphanium
CID 123234194
1-[[4-[1,1-bis[4-[(3,5-diethoxyphenyl)methoxy]phenyl]ethyl]phenoxy]methyl]-3,5-diethoxybenzene;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;1,4-xylene
CID 158192508
1-[(4-ethoxyphenyl)methyl]-4-[2-(4-methoxyphenoxy)ethyl]piperazine
CID 141313696

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene?
The IUPAC name of 1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene (CID 170193958) is 1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene.
What is the SMILES notation for 1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene?
The canonical SMILES for 1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene is CCOc1ccc(C(C)(C)[C@@](C)(c2ccc(OC)cc2)C(C)(C)c2ccc(CC)cc2)cc1.
What is the InChIKey of 1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene?
The InChIKey is DADSSNMAWMTWNN-HKBQPEDESA-N. The full InChI is InChI=1S/C31H40O2/c1-9-23-11-13-24(14-12-23)29(3,4)31(7,26-17-19-27(32-8)20-18-26)30(5,6)25-15-21-28(22-16-25)33-10-2/h11-22H,9-10H2,1-8H3/t31-/m0/s1.
What are the key properties of 1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene?
1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene has a molecular weight of 444.66 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(4-ethoxyphenyl)-2-(4-ethylphenyl)-2,3,4-trimethylpentan-3-yl]-4-methoxybenzene is sourced from PubChem (CID 170193958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).