trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

C24H28O4 — CID 7375089

IUPACtrans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCCCCCCOC(=O)C1[C@H](c2ccccc2)C(C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C24H28O4/c1-2-3-4-11-16-28-24(27)22-19(17-12-7-5-8-13-17)21(23(25)26)20(22)18-14-9-6-10-15-18/h5-10,12-15,19-22H,2-4,11,16H2,1H3,(H,25,26)/t19-,20-,21?,22?/m1/s1
InChIKeyJBSLSZWLFYDHGN-JTVPBKEVSA-N
MW380.48 g/mol
LogP5.01
Rot. Bonds9

About trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 7375089) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID7375089
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Nametrans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCCCCCCOC(=O)C1[C@H](c2ccccc2)C(C(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C24H28O4/c1-2-3-4-11-16-28-24(27)22-19(17-12-7-5-8-13-17)21(23(25)26)20(22)18-14-9-6-10-15-18/h5-10,12-15,19-22H,2-4,11,16H2,1H3,(H,25,26)/t19-,20-,21?,22?/m1/s1
InChIKeyJBSLSZWLFYDHGN-JTVPBKEVSA-N
XLogP5.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757
trans-(2S,4S)-3-(2-hydroxyethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7438662
octyl 2-phenylcyclopropane-1-carboxylate
CID 91709958
cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11442043
2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 21231858
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
decyl 2,3-dihydro-1H-indene-2-carboxylate
CID 122577594
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (CID 7375089) is trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is CCCCCCOC(=O)C1[C@H](c2ccccc2)C(C(=O)O)[C@H]1c1ccccc1.
What is the InChIKey of trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is JBSLSZWLFYDHGN-JTVPBKEVSA-N. The full InChI is InChI=1S/C24H28O4/c1-2-3-4-11-16-28-24(27)22-19(17-12-7-5-8-13-17)21(23(25)26)20(22)18-14-9-6-10-15-18/h5-10,12-15,19-22H,2-4,11,16H2,1H3,(H,25,26)/t19-,20-,21?,22?/m1/s1.
What are the key properties of trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 380.48 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 7375089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).