1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene

C28H34O2 — CID 139693518

IUPAC1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene
SMILESCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC)cc2)cc1
InChIInChI=1S/C28H34O2/c1-4-5-6-7-10-21-30-26-19-17-25(18-20-26)28-12-9-8-11-27(28)24-15-13-23(14-16-24)22(2)29-3/h8-9,11-20,22H,4-7,10,21H2,1-3H3
InChIKeyMOTXWVUHVDYLPE-UHFFFAOYSA-N
MW402.58 g/mol
LogP8.08
Rot. Bonds11

About 1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene

1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene (PubChem CID 139693518) has the molecular formula C28H34O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene.

Molecular Properties

Compound Name1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene
PubChem CID139693518
Molecular FormulaC28H34O2
Molecular Weight402.58 g/mol
Exact Mass402.26
IUPAC Name1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene
SMILESCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC)cc2)cc1
InChIInChI=1S/C28H34O2/c1-4-5-6-7-10-21-30-26-19-17-25(18-20-26)28-12-9-8-11-27(28)24-15-13-23(14-16-24)22(2)29-3/h8-9,11-20,22H,4-7,10,21H2,1-3H3
InChIKeyMOTXWVUHVDYLPE-UHFFFAOYSA-N
XLogP8.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139694206
1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139694170
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-methoxyethyl)phenyl]phenyl]benzene
CID 139694148
1-ethoxy-4-[2-[4-(1-pentadecoxyethyl)phenyl]phenyl]benzene
CID 139693962
1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl propanoate
CID 139693453
1-(1-hexoxyethyl)-4-[2-(4-methoxyphenyl)phenyl]benzene
CID 139694055
1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene
CID 139693544
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl hexanoate
CID 139694210

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene?
The IUPAC name of 1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene (CID 139693518) is 1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene.
What is the SMILES notation for 1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene?
The canonical SMILES for 1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene is CCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OC)cc2)cc1.
What is the InChIKey of 1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene?
The InChIKey is MOTXWVUHVDYLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O2/c1-4-5-6-7-10-21-30-26-19-17-25(18-20-26)28-12-9-8-11-27(28)24-15-13-23(14-16-24)22(2)29-3/h8-9,11-20,22H,4-7,10,21H2,1-3H3.
What are the key properties of 1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene?
1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene has a molecular weight of 402.58 g/mol, XLogP of 8.08, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene is sourced from PubChem (CID 139693518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).