1-heptoxy-4-(4-heptoxyphenyl)benzene

C26H38O2 — CID 53405189

IUPAC1-heptoxy-4-(4-heptoxyphenyl)benzene
SMILESCCCCCCCOc1ccc(-c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C26H38O2/c1-3-5-7-9-11-21-27-25-17-13-23(14-18-25)24-15-19-26(20-16-24)28-22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3
InChIKeyKWIQRFZIKCFIPG-UHFFFAOYSA-N
MW382.59 g/mol
LogP8.05
Rot. Bonds15

About 1-heptoxy-4-(4-heptoxyphenyl)benzene

1-heptoxy-4-(4-heptoxyphenyl)benzene (PubChem CID 53405189) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 1-heptoxy-4-(4-heptoxyphenyl)benzene.

Molecular Properties

Compound Name1-heptoxy-4-(4-heptoxyphenyl)benzene
PubChem CID53405189
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name1-heptoxy-4-(4-heptoxyphenyl)benzene
SMILESCCCCCCCOc1ccc(-c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C26H38O2/c1-3-5-7-9-11-21-27-25-17-13-23(14-18-25)24-15-19-26(20-16-24)28-22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3
InChIKeyKWIQRFZIKCFIPG-UHFFFAOYSA-N
XLogP8.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 58.05
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

1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1,4-dipentoxybenzene
CID 18314717
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
1-pentoxy-4-phenylbenzene
CID 7021155
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-(4-heptoxyphenyl)benzene?
The IUPAC name of 1-heptoxy-4-(4-heptoxyphenyl)benzene (CID 53405189) is 1-heptoxy-4-(4-heptoxyphenyl)benzene.
What is the SMILES notation for 1-heptoxy-4-(4-heptoxyphenyl)benzene?
The canonical SMILES for 1-heptoxy-4-(4-heptoxyphenyl)benzene is CCCCCCCOc1ccc(-c2ccc(OCCCCCCC)cc2)cc1.
What is the InChIKey of 1-heptoxy-4-(4-heptoxyphenyl)benzene?
The InChIKey is KWIQRFZIKCFIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2/c1-3-5-7-9-11-21-27-25-17-13-23(14-18-25)24-15-19-26(20-16-24)28-22-12-10-8-6-4-2/h13-20H,3-12,21-22H2,1-2H3.
What are the key properties of 1-heptoxy-4-(4-heptoxyphenyl)benzene?
1-heptoxy-4-(4-heptoxyphenyl)benzene has a molecular weight of 382.59 g/mol, XLogP of 8.05, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-(4-heptoxyphenyl)benzene is sourced from PubChem (CID 53405189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).