[4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate

C27H26O2 — CID 177385008

IUPAC[4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate
SMILESCCCCc1ccc(C#Cc2ccc(OC(=O)[C@@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H26O2/c1-3-4-8-22-11-13-23(14-12-22)15-16-24-17-19-26(20-18-24)29-27(28)21(2)25-9-6-5-7-10-25/h5-7,9-14,17-21H,3-4,8H2,1-2H3/t21-/m0/s1
InChIKeyIHKNJRLXUGYIOS-NRFANRHFSA-N
MW382.50 g/mol
LogP6.14
Rot. Bonds6

About [4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate

[4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate (PubChem CID 177385008) has the molecular formula C27H26O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is [4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate.

Molecular Properties

Compound Name[4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate
PubChem CID177385008
Molecular FormulaC27H26O2
Molecular Weight382.50 g/mol
Exact Mass382.19
IUPAC Name[4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate
SMILESCCCCc1ccc(C#Cc2ccc(OC(=O)[C@@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H26O2/c1-3-4-8-22-11-13-23(14-12-22)15-16-24-17-19-26(20-18-24)29-27(28)21(2)25-9-6-5-7-10-25/h5-7,9-14,17-21H,3-4,8H2,1-2H3/t21-/m0/s1
InChIKeyIHKNJRLXUGYIOS-NRFANRHFSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate
CID 19027320
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
2-(4-butylphenyl)propanamide
CID 90926449
[4-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
CID 100960860
ethyl (2S)-2-phenylpropanoate
CID 7204861
pentyl (2S)-2-phenylpropanoate
CID 70845237
5-[1-[4-[2-(4-butylphenyl)ethynyl]phenyl]pentoxy]-2-hydroxybenzoic acid
CID 67170884
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
CID 67827261
methyl 3-(4-butylphenyl)prop-2-ynoate
CID 146002794
(4-ethylphenyl) 2,2-diphenylacetate
CID 1226572

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate?
The IUPAC name of [4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate (CID 177385008) is [4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate.
What is the SMILES notation for [4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate?
The canonical SMILES for [4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate is CCCCc1ccc(C#Cc2ccc(OC(=O)[C@@H](C)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate?
The InChIKey is IHKNJRLXUGYIOS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26O2/c1-3-4-8-22-11-13-23(14-12-22)15-16-24-17-19-26(20-18-24)29-27(28)21(2)25-9-6-5-7-10-25/h5-7,9-14,17-21H,3-4,8H2,1-2H3/t21-/m0/s1.
What are the key properties of [4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate?
[4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate has a molecular weight of 382.50 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate is sourced from PubChem (CID 177385008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).