1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene

C42H62O2 — CID 139694170

IUPAC1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
SMILESCCCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OCCCCCCC)cc2)cc1
InChIInChI=1S/C42H62O2/c1-4-6-8-10-11-12-13-14-15-16-17-19-23-35-44-40-32-30-39(31-33-40)42-25-21-20-24-41(42)38-28-26-37(27-29-38)36(3)43-34-22-18-9-7-5-2/h20-21,24-33,36H,4-19,22-23,34-35H2,1-3H3
InChIKeyMJSLCZMRFMFCPF-UHFFFAOYSA-N
MW598.96 g/mol
LogP13.54
Rot. Bonds25

About 1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene

1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene (PubChem CID 139694170) has the molecular formula C42H62O2 and a molecular weight of 598.96 g/mol. Its IUPAC name is 1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
PubChem CID139694170
Molecular FormulaC42H62O2
Molecular Weight598.96 g/mol
Exact Mass598.47
IUPAC Name1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
SMILESCCCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OCCCCCCC)cc2)cc1
InChIInChI=1S/C42H62O2/c1-4-6-8-10-11-12-13-14-15-16-17-19-23-35-44-40-32-30-39(31-33-40)42-25-21-20-24-41(42)38-28-26-37(27-29-38)36(3)43-34-22-18-9-7-5-2/h20-21,24-33,36H,4-19,22-23,34-35H2,1-3H3
InChIKeyMJSLCZMRFMFCPF-UHFFFAOYSA-N
XLogP13.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.96
LogP ≤ 513.54
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-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139694206
1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139693630
1-decoxy-4-[2-[4-(1-heptoxyethyl)phenyl]phenyl]benzene
CID 139694138
1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139693758
1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene
CID 139693754
1-ethoxy-4-[2-[4-(1-pentadecoxyethyl)phenyl]phenyl]benzene
CID 139693962
1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene
CID 139693544
1-(1-hexoxyethyl)-4-[2-(4-methoxyphenyl)phenyl]benzene
CID 139694055
1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
CID 139693626
1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693484
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575
1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
CID 139693522

Frequently Asked Questions

What is the IUPAC name of 1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene?
The IUPAC name of 1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene (CID 139694170) is 1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene.
What is the SMILES notation for 1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene?
The canonical SMILES for 1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene is CCCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OCCCCCCC)cc2)cc1.
What is the InChIKey of 1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene?
The InChIKey is MJSLCZMRFMFCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O2/c1-4-6-8-10-11-12-13-14-15-16-17-19-23-35-44-40-32-30-39(31-33-40)42-25-21-20-24-41(42)38-28-26-37(27-29-38)36(3)43-34-22-18-9-7-5-2/h20-21,24-33,36H,4-19,22-23,34-35H2,1-3H3.
What are the key properties of 1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene?
1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene has a molecular weight of 598.96 g/mol, XLogP of 13.54, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene is sourced from PubChem (CID 139694170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).