[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate

C33H48O3 — CID 122382243

IUPAC[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C33H48O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-35-31-24-20-29(21-25-31)30-22-26-32(27-23-30)36-33(34)4-2/h4,20-27H,2-3,5-19,28H2,1H3
InChIKeyWDSXFQQLOWTNTJ-UHFFFAOYSA-N
MW492.74 g/mol
LogP10.09
Rot. Bonds21

About [4-(4-octadecoxyphenyl)phenyl] prop-2-enoate

[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate (PubChem CID 122382243) has the molecular formula C33H48O3 and a molecular weight of 492.74 g/mol. Its IUPAC name is [4-(4-octadecoxyphenyl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
PubChem CID122382243
Molecular FormulaC33H48O3
Molecular Weight492.74 g/mol
Exact Mass492.36
IUPAC Name[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C33H48O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-35-31-24-20-29(21-25-31)30-22-26-32(27-23-30)36-33(34)4-2/h4,20-27H,2-3,5-19,28H2,1H3
InChIKeyWDSXFQQLOWTNTJ-UHFFFAOYSA-N
XLogP10.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273
[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-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
[4-[4-[2-[3,5-di(prop-2-enoyloxy)phenoxy]ethoxy]phenyl]phenyl] prop-2-enoate
CID 144902457

Frequently Asked Questions

What is the IUPAC name of [4-(4-octadecoxyphenyl)phenyl] prop-2-enoate?
The IUPAC name of [4-(4-octadecoxyphenyl)phenyl] prop-2-enoate (CID 122382243) is [4-(4-octadecoxyphenyl)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(4-octadecoxyphenyl)phenyl] prop-2-enoate?
The canonical SMILES for [4-(4-octadecoxyphenyl)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of [4-(4-octadecoxyphenyl)phenyl] prop-2-enoate?
The InChIKey is WDSXFQQLOWTNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-35-31-24-20-29(21-25-31)30-22-26-32(27-23-30)36-33(34)4-2/h4,20-27H,2-3,5-19,28H2,1H3.
What are the key properties of [4-(4-octadecoxyphenyl)phenyl] prop-2-enoate?
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate has a molecular weight of 492.74 g/mol, XLogP of 10.09, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octadecoxyphenyl)phenyl] prop-2-enoate is sourced from PubChem (CID 122382243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).