[(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate

C31H36O3 — CID 102420252

IUPAC[(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate
SMILESC=Cc1cc(-c2ccc(OCCCCCC)cc2)ccc1-c1ccc(C(=O)O[C@@H](C)CC)cc1
InChIInChI=1S/C31H36O3/c1-5-8-9-10-21-33-29-18-15-25(16-19-29)28-17-20-30(24(7-3)22-28)26-11-13-27(14-12-26)31(32)34-23(4)6-2/h7,11-20,22-23H,3,5-6,8-10,21H2,1-2,4H3/t23-/m0/s1
InChIKeyJZFBMCFZQMHYEI-QHCPKHFHSA-N
MW456.63 g/mol
LogP8.58
Rot. Bonds12

About [(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate

[(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate (PubChem CID 102420252) has the molecular formula C31H36O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate
PubChem CID102420252
Molecular FormulaC31H36O3
Molecular Weight456.63 g/mol
Exact Mass456.27
IUPAC Name[(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate
SMILESC=Cc1cc(-c2ccc(OCCCCCC)cc2)ccc1-c1ccc(C(=O)O[C@@H](C)CC)cc1
InChIInChI=1S/C31H36O3/c1-5-8-9-10-21-33-29-18-15-25(16-19-29)28-17-20-30(24(7-3)22-28)26-11-13-27(14-12-26)31(32)34-23(4)6-2/h7,11-20,22-23H,3,5-6,8-10,21H2,1-2,4H3/t23-/m0/s1
InChIKeyJZFBMCFZQMHYEI-QHCPKHFHSA-N
XLogP8.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate with MolForge

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Related Compounds

butan-2-yl 4-hexoxybenzoate
CID 82186259
butan-2-yl 4-pentoxybenzoate
CID 82186273
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
butyl 4-(4-butoxyphenyl)-3-ethenylbenzoate
CID 102525207
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate
CID 101111943
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-oct-7-enoxyphenyl)benzoate
CID 102123082
[1-oxo-1-(4-prop-2-enoxyphenyl)propan-2-yl] 4-(4-octoxyphenyl)benzoate
CID 19810151
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
CID 54473439
[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
CID 139740857

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate?
The IUPAC name of [(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate (CID 102420252) is [(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate.
What is the SMILES notation for [(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate?
The canonical SMILES for [(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate is C=Cc1cc(-c2ccc(OCCCCCC)cc2)ccc1-c1ccc(C(=O)O[C@@H](C)CC)cc1.
What is the InChIKey of [(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate?
The InChIKey is JZFBMCFZQMHYEI-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H36O3/c1-5-8-9-10-21-33-29-18-15-25(16-19-29)28-17-20-30(24(7-3)22-28)26-11-13-27(14-12-26)31(32)34-23(4)6-2/h7,11-20,22-23H,3,5-6,8-10,21H2,1-2,4H3/t23-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate?
[(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate has a molecular weight of 456.63 g/mol, XLogP of 8.58, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate is sourced from PubChem (CID 102420252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).