2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid

C23H24O4 — CID 21231858

IUPAC2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCOC(=O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)O
InChIInChI=1S/C23H24O4/c1-2-15-27-23(26)21-19(17-11-7-4-8-12-17)14-13-18(20(21)22(24)25)16-9-5-3-6-10-16/h3-14,18-21H,2,15H2,1H3,(H,24,25)
InChIKeyHDJWIJGJIFBFEB-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.39
Rot. Bonds6

About 2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid

2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 21231858) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID21231858
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCOC(=O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)O
InChIInChI=1S/C23H24O4/c1-2-15-27-23(26)21-19(17-11-7-4-8-12-17)14-13-18(20(21)22(24)25)16-9-5-3-6-10-16/h3-14,18-21H,2,15H2,1H3,(H,24,25)
InChIKeyHDJWIJGJIFBFEB-UHFFFAOYSA-N
XLogP4.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 69044895
16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 2828002
3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757
trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7375089
tripropyl cyclopropane-1,2,3-tricarboxylate
CID 177455130
trans-(2S,4S)-3-(2-hydroxyethoxycarbonyl)-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7438662
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
(2,2-dimethyl-3-propoxycarbonylcyclopropyl)methyl benzoate
CID 66922160
2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 5053577
dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 169410245
butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 10104867
propyl 2-ethyl-3-phenylcycloprop-2-ene-1-carboxylate
CID 588817

Frequently Asked Questions

What is the IUPAC name of 2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 21231858) is 2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid is CCCOC(=O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)O.
What is the InChIKey of 2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is HDJWIJGJIFBFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-2-15-27-23(26)21-19(17-11-7-4-8-12-17)14-13-18(20(21)22(24)25)16-9-5-3-6-10-16/h3-14,18-21H,2,15H2,1H3,(H,24,25).
What are the key properties of 2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid?
2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 21231858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).