butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate

C23H28O3 — CID 102525207

IUPACbutyl 4-(4-butoxyphenyl)-3-ethenylbenzoate
SMILESC=Cc1cc(C(=O)OCCCC)ccc1-c1ccc(OCCCC)cc1
InChIInChI=1S/C23H28O3/c1-4-7-15-25-21-12-9-19(10-13-21)22-14-11-20(17-18(22)6-3)23(24)26-16-8-5-2/h6,9-14,17H,3-5,7-8,15-16H2,1-2H3
InChIKeyDBYUHPRIPLHAHO-UHFFFAOYSA-N
MW352.47 g/mol
LogP6.13
Rot. Bonds10

About butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate

butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate (PubChem CID 102525207) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate.

Molecular Properties

Compound Namebutyl 4-(4-butoxyphenyl)-3-ethenylbenzoate
PubChem CID102525207
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Namebutyl 4-(4-butoxyphenyl)-3-ethenylbenzoate
SMILESC=Cc1cc(C(=O)OCCCC)ccc1-c1ccc(OCCCC)cc1
InChIInChI=1S/C23H28O3/c1-4-7-15-25-21-12-9-19(10-13-21)22-14-11-20(17-18(22)6-3)23(24)26-16-8-5-2/h6,9-14,17H,3-5,7-8,15-16H2,1-2H3
InChIKeyDBYUHPRIPLHAHO-UHFFFAOYSA-N
XLogP6.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate
CID 102420252
bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate
CID 102308010
propyl 4-butoxybenzoate
CID 43389566
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927
1-ethenyl-2-(4-tetradecoxyphenyl)benzene
CID 102407772
4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
CID 145295362
[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate
CID 89430936
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate?
The IUPAC name of butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate (CID 102525207) is butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate.
What is the SMILES notation for butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate?
The canonical SMILES for butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate is C=Cc1cc(C(=O)OCCCC)ccc1-c1ccc(OCCCC)cc1.
What is the InChIKey of butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate?
The InChIKey is DBYUHPRIPLHAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-4-7-15-25-21-12-9-19(10-13-21)22-14-11-20(17-18(22)6-3)23(24)26-16-8-5-2/h6,9-14,17H,3-5,7-8,15-16H2,1-2H3.
What are the key properties of butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate?
butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate has a molecular weight of 352.47 g/mol, XLogP of 6.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate is sourced from PubChem (CID 102525207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).