4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid

C35H34O6 — CID 68826373

IUPAC4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(c2ccc(O)cc2)=CC1.Cc1ccc(CC2(C(=O)O)C=CC(c3ccc(O)cc3)=CC2)cc1
InChIInChI=1S/C21H20O3.C14H14O3/c1-15-2-4-16(5-3-15)14-21(20(23)24)12-10-18(11-13-21)17-6-8-19(22)9-7-17;1-14(13(16)17)8-6-11(7-9-14)10-2-4-12(15)5-3-10/h2-12,22H,13-14H2,1H3,(H,23,24);2-8,15H,9H2,1H3,(H,16,17)
InChIKeyYGBVJRMNRQWATG-UHFFFAOYSA-N
MW550.65 g/mol
LogP7.18
Rot. Bonds6

About 4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid

4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 68826373) has the molecular formula C35H34O6 and a molecular weight of 550.65 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID68826373
Molecular FormulaC35H34O6
Molecular Weight550.65 g/mol
Exact Mass550.24
IUPAC Name4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)O)C=CC(c2ccc(O)cc2)=CC1.Cc1ccc(CC2(C(=O)O)C=CC(c3ccc(O)cc3)=CC2)cc1
InChIInChI=1S/C21H20O3.C14H14O3/c1-15-2-4-16(5-3-15)14-21(20(23)24)12-10-18(11-13-21)17-6-8-19(22)9-7-17;1-14(13(16)17)8-6-11(7-9-14)10-2-4-12(15)5-3-10/h2-12,22H,13-14H2,1H3,(H,23,24);2-8,15H,9H2,1H3,(H,16,17)
InChIKeyYGBVJRMNRQWATG-UHFFFAOYSA-N
XLogP7.18
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid (CID 68826373) is 4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid is CC1(C(=O)O)C=CC(c2ccc(O)cc2)=CC1.Cc1ccc(CC2(C(=O)O)C=CC(c3ccc(O)cc3)=CC2)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YGBVJRMNRQWATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3.C14H14O3/c1-15-2-4-16(5-3-15)14-21(20(23)24)12-10-18(11-13-21)17-6-8-19(22)9-7-17;1-14(13(16)17)8-6-11(7-9-14)10-2-4-12(15)5-3-10/h2-12,22H,13-14H2,1H3,(H,23,24);2-8,15H,9H2,1H3,(H,16,17).
What are the key properties of 4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid?
4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 550.65 g/mol, XLogP of 7.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-1-methylcyclohexa-2,4-diene-1-carboxylic acid;4-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 68826373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).