3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

C22H24O4 — CID 171979757

IUPAC3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C22H24O4/c1-2-3-14-26-22(25)20-17(15-10-6-4-7-11-15)19(21(23)24)18(20)16-12-8-5-9-13-16/h4-13,17-20H,2-3,14H2,1H3,(H,23,24)
InChIKeyMTIKPOUQOZRHDH-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.23
Rot. Bonds7

About 3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 171979757) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID171979757
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIInChI=1S/C22H24O4/c1-2-3-14-26-22(25)20-17(15-10-6-4-7-11-15)19(21(23)24)18(20)16-12-8-5-9-13-16/h4-13,17-20H,2-3,14H2,1H3,(H,23,24)
InChIKeyMTIKPOUQOZRHDH-UHFFFAOYSA-N
XLogP4.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.23
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

trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7375089
trans-(2S,4S)-3-(2-hydroxyethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7438662
2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11442043
cis-(2R,4S)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275150
trans-(2R,4R)-2,4-diphenyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
CID 2275154
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 21231858
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2828002

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (CID 171979757) is 3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is CCCCOC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1.
What is the InChIKey of 3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is MTIKPOUQOZRHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-2-3-14-26-22(25)20-17(15-10-6-4-7-11-15)19(21(23)24)18(20)16-12-8-5-9-13-16/h4-13,17-20H,2-3,14H2,1H3,(H,23,24).
What are the key properties of 3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 171979757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).