4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate

C32H34O6 — CID 102145573

IUPAC4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(OCCCCOC(=O)/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C32H34O6/c1-2-31(33)37-24-8-6-22-35-29-17-13-27(14-18-29)28-15-19-30(20-16-28)36-23-7-9-25-38-32(34)21-12-26-10-4-3-5-11-26/h2-5,10-21H,1,6-9,22-25H2/b21-12+
InChIKeyFTPCWJNNJJHQNY-CIAFOILYSA-N
MW514.62 g/mol
LogP6.66
Rot. Bonds16

About 4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate

4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate (PubChem CID 102145573) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is 4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
PubChem CID102145573
Molecular FormulaC32H34O6
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC Name4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(OCCCCOC(=O)/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C32H34O6/c1-2-31(33)37-24-8-6-22-35-29-17-13-27(14-18-29)28-15-19-30(20-16-28)36-23-7-9-25-38-32(34)21-12-26-10-4-3-5-11-26/h2-5,10-21H,1,6-9,22-25H2/b21-12+
InChIKeyFTPCWJNNJJHQNY-CIAFOILYSA-N
XLogP6.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433036
6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433035
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate (CID 102145573) is 4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate is C=CC(=O)OCCCCOc1ccc(-c2ccc(OCCCCOC(=O)/C=C/c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate?
The InChIKey is FTPCWJNNJJHQNY-CIAFOILYSA-N. The full InChI is InChI=1S/C32H34O6/c1-2-31(33)37-24-8-6-22-35-29-17-13-27(14-18-29)28-15-19-30(20-16-28)36-23-7-9-25-38-32(34)21-12-26-10-4-3-5-11-26/h2-5,10-21H,1,6-9,22-25H2/b21-12+.
What are the key properties of 4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate?
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate has a molecular weight of 514.62 g/mol, XLogP of 6.66, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 102145573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).