1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene

C39H48O2 — CID 67798064

IUPAC1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene
SMILESCC(C)C(CCCCc1cccc(OCCCc2ccccc2)c1)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C39H48O2/c1-32(2)39(36-25-27-37(28-26-36)40-29-12-11-19-33-15-5-3-6-16-33)24-10-9-20-35-21-13-23-38(31-35)41-30-14-22-34-17-7-4-8-18-34/h3-8,13,15-18,21,23,25-28,31-32,39H,9-12,14,19-20,22,24,29-30H2,1-2H3
InChIKeyZSGYFTYPWVJMLC-UHFFFAOYSA-N
MW548.81 g/mol
LogP10.25
Rot. Bonds18

About 1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene

1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene (PubChem CID 67798064) has the molecular formula C39H48O2 and a molecular weight of 548.81 g/mol. Its IUPAC name is 1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene.

Molecular Properties

Compound Name1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene
PubChem CID67798064
Molecular FormulaC39H48O2
Molecular Weight548.81 g/mol
Exact Mass548.37
IUPAC Name1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene
SMILESCC(C)C(CCCCc1cccc(OCCCc2ccccc2)c1)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C39H48O2/c1-32(2)39(36-25-27-37(28-26-36)40-29-12-11-19-33-15-5-3-6-16-33)24-10-9-20-35-21-13-23-38(31-35)41-30-14-22-34-17-7-4-8-18-34/h3-8,13,15-18,21,23,25-28,31-32,39H,9-12,14,19-20,22,24,29-30H2,1-2H3
InChIKeyZSGYFTYPWVJMLC-UHFFFAOYSA-N
XLogP10.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-(4-phenylbutoxy)phenyl]ethanamine
CID 104893811
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
1-(5,6-diphenylheptyl)-4-hex-5-ynoxybenzene
CID 158783637
2-[3-(4-phenoxybutyl)phenyl]ethyl-triphenylphosphanium
CID 19755692
N-[[3-(2-methylpropoxy)phenyl]methyl]-4-(3-phenylpropoxy)aniline
CID 54801132
4-[4-(3-phenylpropoxy)phenyl]butan-2-amine
CID 43094230
2-fluoro-1-methyl-4-(4-phenylbutoxy)benzene
CID 107171456
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
(1S)-1-[4-(3-phenylpropoxy)phenyl]propan-1-ol
CID 78933443
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene?
The IUPAC name of 1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene (CID 67798064) is 1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene.
What is the SMILES notation for 1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene?
The canonical SMILES for 1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene is CC(C)C(CCCCc1cccc(OCCCc2ccccc2)c1)c1ccc(OCCCCc2ccccc2)cc1.
What is the InChIKey of 1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene?
The InChIKey is ZSGYFTYPWVJMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O2/c1-32(2)39(36-25-27-37(28-26-36)40-29-12-11-19-33-15-5-3-6-16-33)24-10-9-20-35-21-13-23-38(31-35)41-30-14-22-34-17-7-4-8-18-34/h3-8,13,15-18,21,23,25-28,31-32,39H,9-12,14,19-20,22,24,29-30H2,1-2H3.
What are the key properties of 1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene?
1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene has a molecular weight of 548.81 g/mol, XLogP of 10.25, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-5-[4-(4-phenylbutoxy)phenyl]heptyl]-3-(3-phenylpropoxy)benzene is sourced from PubChem (CID 67798064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).