1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid

C21H19ClO5 — CID 151941650

IUPAC1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CCC(C(=O)O)(c2cc(Cl)ccc2Oc2ccccc2)C1
InChIInChI=1S/C21H19ClO5/c1-20(18(23)24)10-5-11-21(13-20,19(25)26)16-12-14(22)8-9-17(16)27-15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyTUUOGLGPLMLXMG-UHFFFAOYSA-N
MW386.83 g/mol
LogP4.90
Rot. Bonds5

About 1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid

1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid (PubChem CID 151941650) has the molecular formula C21H19ClO5 and a molecular weight of 386.83 g/mol. Its IUPAC name is 1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
PubChem CID151941650
Molecular FormulaC21H19ClO5
Molecular Weight386.83 g/mol
Exact Mass386.09
IUPAC Name1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CCC(C(=O)O)(c2cc(Cl)ccc2Oc2ccccc2)C1
InChIInChI=1S/C21H19ClO5/c1-20(18(23)24)10-5-11-21(13-20,19(25)26)16-12-14(22)8-9-17(16)27-15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,23,24)(H,25,26)
InChIKeyTUUOGLGPLMLXMG-UHFFFAOYSA-N
XLogP4.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 54.90
H-Bond Donors ≤ 52
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 1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The IUPAC name of 1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid (CID 151941650) is 1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The canonical SMILES for 1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CCC(C(=O)O)(c2cc(Cl)ccc2Oc2ccccc2)C1.
What is the InChIKey of 1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
The InChIKey is TUUOGLGPLMLXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO5/c1-20(18(23)24)10-5-11-21(13-20,19(25)26)16-12-14(22)8-9-17(16)27-15-6-3-2-4-7-15/h2-10,12H,11,13H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid?
1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid has a molecular weight of 386.83 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-phenoxyphenyl)-3-methylcyclohex-4-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 151941650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).