6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid

C21H20O4 — CID 2902981

IUPAC6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)O
InChIInChI=1S/C21H20O4/c1-25-21(24)19-17(15-10-6-3-7-11-15)13-12-16(18(19)20(22)23)14-8-4-2-5-9-14/h2-13,16-19H,1H3,(H,22,23)
InChIKeyZXGPHADSLBDYNB-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.61
Rot. Bonds4

About 6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid

6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 2902981) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
PubChem CID2902981
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)O
InChIInChI=1S/C21H20O4/c1-25-21(24)19-17(15-10-6-3-7-11-15)13-12-16(18(19)20(22)23)14-8-4-2-5-9-14/h2-13,16-19H,1H3,(H,22,23)
InChIKeyZXGPHADSLBDYNB-UHFFFAOYSA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid (CID 2902981) is 6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is COC(=O)C1C(c2ccccc2)C=CC(c2ccccc2)C1C(=O)O.
What is the InChIKey of 6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZXGPHADSLBDYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-25-21(24)19-17(15-10-6-3-7-11-15)13-12-16(18(19)20(22)23)14-8-4-2-5-9-14/h2-13,16-19H,1H3,(H,22,23).
What are the key properties of 6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid?
6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyl-2,5-diphenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2902981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).