1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene

C46H78O4 — CID 86127214

IUPAC1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1ccc(-c2ccc(CCCCCCCCCCCCCCC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C46H78O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-35-37-41(45(49-5)43(39)47-3)42-38-36-40(44(48-4)46(42)50-6)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-38H,7-34H2,1-6H3
InChIKeyJRVLQXDFOSAQQQ-UHFFFAOYSA-N
MW695.13 g/mol
LogP14.66
Rot. Bonds33

About 1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene

1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene (PubChem CID 86127214) has the molecular formula C46H78O4 and a molecular weight of 695.13 g/mol. Its IUPAC name is 1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene.

Molecular Properties

Compound Name1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene
PubChem CID86127214
Molecular FormulaC46H78O4
Molecular Weight695.13 g/mol
Exact Mass694.59
IUPAC Name1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene
SMILESCCCCCCCCCCCCCCCc1ccc(-c2ccc(CCCCCCCCCCCCCCC)c(OC)c2OC)c(OC)c1OC
InChIInChI=1S/C46H78O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-35-37-41(45(49-5)43(39)47-3)42-38-36-40(44(48-4)46(42)50-6)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-38H,7-34H2,1-6H3
InChIKeyJRVLQXDFOSAQQQ-UHFFFAOYSA-N
XLogP14.66
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.13
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hexyl-2,6-dimethoxyphenyl)boronic acid
CID 66930879
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
1,9,10-trimethoxy-2-pentylanthracene
CID 175607146
1-hexyl-4-propylnaphthalene
CID 173269452
methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate
CID 141230105
1,2,3-trimethoxy-4-octadecylsiline
CID 142492009
3-hexyl-2-methoxybenzoic acid
CID 90189065
1,6-dioctadecylpyrene
CID 59510038
1,3-dibutyl-2,4-dimethoxybenzene
CID 162495747
methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate
CID 141230121
1-methoxy-2-tetradecylbenzene
CID 69169530
1-decyl-2,4-dimethoxybenzene
CID 524862

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene?
The IUPAC name of 1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene (CID 86127214) is 1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene.
What is the SMILES notation for 1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene?
The canonical SMILES for 1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene is CCCCCCCCCCCCCCCc1ccc(-c2ccc(CCCCCCCCCCCCCCC)c(OC)c2OC)c(OC)c1OC.
What is the InChIKey of 1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene?
The InChIKey is JRVLQXDFOSAQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-35-37-41(45(49-5)43(39)47-3)42-38-36-40(44(48-4)46(42)50-6)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h35-38H,7-34H2,1-6H3.
What are the key properties of 1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene?
1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene has a molecular weight of 695.13 g/mol, XLogP of 14.66, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxy-4-pentadecylphenyl)-2,3-dimethoxy-4-pentadecylbenzene is sourced from PubChem (CID 86127214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).