[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate

C44H60O5 — CID 177385649

IUPAC[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(OCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C44H60O5/c1-3-5-7-9-11-12-13-14-15-16-18-20-36-48-41-30-26-39(27-31-41)44(46)49-42-32-24-38(25-33-42)43(45)34-23-37-21-28-40(29-22-37)47-35-19-17-10-8-6-4-2/h21-34H,3-20,35-36H2,1-2H3/b34-23+
InChIKeyVSLDWPSRSLEQAC-PPFNPFNJSA-N
MW668.96 g/mol
LogP12.62
Rot. Bonds27

About [4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate

[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate (PubChem CID 177385649) has the molecular formula C44H60O5 and a molecular weight of 668.96 g/mol. Its IUPAC name is [4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
PubChem CID177385649
Molecular FormulaC44H60O5
Molecular Weight668.96 g/mol
Exact Mass668.44
IUPAC Name[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(OCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C44H60O5/c1-3-5-7-9-11-12-13-14-15-16-18-20-36-48-41-30-26-39(27-31-41)44(46)49-42-32-24-38(25-33-42)43(45)34-23-37-21-28-40(29-22-37)47-35-19-17-10-8-6-4-2/h21-34H,3-20,35-36H2,1-2H3/b34-23+
InChIKeyVSLDWPSRSLEQAC-PPFNPFNJSA-N
XLogP12.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.96
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate
CID 102109066
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-3-[4-(3-bromopropoxy)phenyl]-1-(4-hexadecoxyphenyl)prop-2-en-1-one
CID 101163513
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
1-(4-butylsulfanylphenyl)-3-(4-docosoxyphenyl)prop-2-en-1-one
CID 70379377
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate?
The IUPAC name of [4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate (CID 177385649) is [4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate.
What is the SMILES notation for [4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate?
The canonical SMILES for [4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(OCCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate?
The InChIKey is VSLDWPSRSLEQAC-PPFNPFNJSA-N. The full InChI is InChI=1S/C44H60O5/c1-3-5-7-9-11-12-13-14-15-16-18-20-36-48-41-30-26-39(27-31-41)44(46)49-42-32-24-38(25-33-42)43(45)34-23-37-21-28-40(29-22-37)47-35-19-17-10-8-6-4-2/h21-34H,3-20,35-36H2,1-2H3/b34-23+.
What are the key properties of [4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate?
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate has a molecular weight of 668.96 g/mol, XLogP of 12.62, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate is sourced from PubChem (CID 177385649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).