5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C22H19ClO5 — CID 150033858

IUPAC5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=C(C(O)(c2ccccc2)c2ccc(Cl)cc2)C=C(C(=O)O)C1
InChIInChI=1S/C22H19ClO5/c1-21(20(26)27)12-14(19(24)25)11-17(13-21)22(28,15-5-3-2-4-6-15)16-7-9-18(23)10-8-16/h2-11,13,28H,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyDHVNIJDYBLYMCH-UHFFFAOYSA-N
MW398.84 g/mol
LogP4.01
Rot. Bonds5

About 5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150033858) has the molecular formula C22H19ClO5 and a molecular weight of 398.84 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150033858
Molecular FormulaC22H19ClO5
Molecular Weight398.84 g/mol
Exact Mass398.09
IUPAC Name5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=C(C(O)(c2ccccc2)c2ccc(Cl)cc2)C=C(C(=O)O)C1
InChIInChI=1S/C22H19ClO5/c1-21(20(26)27)12-14(19(24)25)11-17(13-21)22(28,15-5-3-2-4-6-15)16-7-9-18(23)10-8-16/h2-11,13,28H,12H2,1H3,(H,24,25)(H,26,27)
InChIKeyDHVNIJDYBLYMCH-UHFFFAOYSA-N
XLogP4.01
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150033858) is 5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=C(C(O)(c2ccccc2)c2ccc(Cl)cc2)C=C(C(=O)O)C1.
What is the InChIKey of 5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is DHVNIJDYBLYMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO5/c1-21(20(26)27)12-14(19(24)25)11-17(13-21)22(28,15-5-3-2-4-6-15)16-7-9-18(23)10-8-16/h2-11,13,28H,12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 398.84 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-hydroxy-phenylmethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150033858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).