1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene

C28H32O — CID 58428325

IUPAC1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene
SMILESC=C(C)c1ccc(-c2ccc(-c3ccc(OCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C28H32O/c1-4-5-6-7-8-21-29-28-19-17-27(18-20-28)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22(2)3/h9-20H,2,4-8,21H2,1,3H3
InChIKeyZGFGQVUZTXJBLM-UHFFFAOYSA-N
MW384.56 g/mol
LogP8.40
Rot. Bonds10

About 1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene

1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene (PubChem CID 58428325) has the molecular formula C28H32O and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene
PubChem CID58428325
Molecular FormulaC28H32O
Molecular Weight384.56 g/mol
Exact Mass384.25
IUPAC Name1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene
SMILESC=C(C)c1ccc(-c2ccc(-c3ccc(OCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C28H32O/c1-4-5-6-7-8-21-29-28-19-17-27(18-20-28)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22(2)3/h9-20H,2,4-8,21H2,1,3H3
InChIKeyZGFGQVUZTXJBLM-UHFFFAOYSA-N
XLogP8.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5-(4-hexoxyphenyl)-2-(4-prop-1-en-2-ylphenyl)-1,3-oxazole
CID 58428297
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione
CID 20503140
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene?
The IUPAC name of 1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene (CID 58428325) is 1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene.
What is the SMILES notation for 1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene?
The canonical SMILES for 1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene is C=C(C)c1ccc(-c2ccc(-c3ccc(OCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of 1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene?
The InChIKey is ZGFGQVUZTXJBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O/c1-4-5-6-7-8-21-29-28-19-17-27(18-20-28)26-15-13-25(14-16-26)24-11-9-23(10-12-24)22(2)3/h9-20H,2,4-8,21H2,1,3H3.
What are the key properties of 1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene?
1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene has a molecular weight of 384.56 g/mol, XLogP of 8.40, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene is sourced from PubChem (CID 58428325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).