4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate

C26H32O3 — CID 102431259

IUPAC4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(/C=C/c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C26H32O3/c1-4-5-8-22-9-11-23(12-10-22)13-14-24-15-17-25(18-16-24)28-19-6-7-20-29-26(27)21(2)3/h9-18H,2,4-8,19-20H2,1,3H3/b14-13+
InChIKeyFPGSWUVTCFCJJE-BUHFOSPRSA-N
MW392.54 g/mol
LogP6.48
Rot. Bonds12

About 4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate

4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate (PubChem CID 102431259) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
PubChem CID102431259
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(/C=C/c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C26H32O3/c1-4-5-8-22-9-11-23(12-10-22)13-14-24-15-17-25(18-16-24)28-19-6-7-20-29-26(27)21(2)3/h9-18H,2,4-8,19-20H2,1,3H3/b14-13+
InChIKeyFPGSWUVTCFCJJE-BUHFOSPRSA-N
XLogP6.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.48
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
2-[(E)-3-(4-tetradecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 153307176
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026
2-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyethyl 2-methylprop-2-enoate
CID 12637024
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101112542
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate (CID 102431259) is 4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCOc1ccc(/C=C/c2ccc(CCCC)cc2)cc1.
What is the InChIKey of 4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate?
The InChIKey is FPGSWUVTCFCJJE-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H32O3/c1-4-5-8-22-9-11-23(12-10-22)13-14-24-15-17-25(18-16-24)28-19-6-7-20-29-26(27)21(2)3/h9-18H,2,4-8,19-20H2,1,3H3/b14-13+.
What are the key properties of 4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate?
4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate has a molecular weight of 392.54 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 102431259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).