1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid

C28H28O2 — CID 70021297

IUPAC1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCc1cccc(C#Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C24H22.C4H6O2/c1-2-3-13-21-16-10-17-23(19-18-20-11-6-4-7-12-20)24(21)22-14-8-5-9-15-22;1-3(2)4(5)6/h4-12,14-17H,2-3,13H2,1H3;1H2,2H3,(H,5,6)
InChIKeyBCNSFHUGTVXDCQ-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.74
Rot. Bonds5

About 1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid

1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid (PubChem CID 70021297) has the molecular formula C28H28O2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid
PubChem CID70021297
Molecular FormulaC28H28O2
Molecular Weight396.53 g/mol
Exact Mass396.21
IUPAC Name1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCc1cccc(C#Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C24H22.C4H6O2/c1-2-3-13-21-16-10-17-23(19-18-20-11-6-4-7-12-20)24(21)22-14-8-5-9-15-22;1-3(2)4(5)6/h4-12,14-17H,2-3,13H2,1H3;1H2,2H3,(H,5,6)
InChIKeyBCNSFHUGTVXDCQ-UHFFFAOYSA-N
XLogP6.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-butyl-2-phenylphenol;hydride
CID 173461080
1,3-dibutyl-2-phenylbenzene
CID 15421912
CID 66654402
CID 66654402
2-methylprop-2-enoic acid;2-nonylphenol
CID 66599734
1-hexyl-2,3-bis(2-phenylethynyl)benzene
CID 101034716
1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene
CID 101034679
(3-pentadecyl-2-phenylphenyl) hydrogen carbonate
CID 151877848
1,2,3-tributyl-4-(2-phenylethynyl)benzene
CID 151511337
(3-butyl-2-phenylphenyl) hydrogen sulfate
CID 66641312
1-hexyl-2,3-diphenylbenzene
CID 54065322
1,4-dibutyl-2-iodo-5-(2-phenylethynyl)benzene
CID 86211963
3-docosyl-2-phenylbenzenesulfonic acid
CID 175338328

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid?
The IUPAC name of 1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid (CID 70021297) is 1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid.
What is the SMILES notation for 1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid?
The canonical SMILES for 1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCCCc1cccc(C#Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid?
The InChIKey is BCNSFHUGTVXDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22.C4H6O2/c1-2-3-13-21-16-10-17-23(19-18-20-11-6-4-7-12-20)24(21)22-14-8-5-9-15-22;1-3(2)4(5)6/h4-12,14-17H,2-3,13H2,1H3;1H2,2H3,(H,5,6).
What are the key properties of 1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid?
1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid has a molecular weight of 396.53 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-phenyl-3-(2-phenylethynyl)benzene;2-methylprop-2-enoic acid is sourced from PubChem (CID 70021297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).