2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid

C26H28O5 — CID 101135729

IUPAC2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid
SMILESCOc1cc(C)cc(OC)c1C1(C)C(=O)C(C)=C(C)C(c2ccccc2C(=O)O)=C1C
InChIInChI=1S/C26H28O5/c1-14-12-20(30-6)23(21(13-14)31-7)26(5)17(4)22(15(2)16(3)24(26)27)18-10-8-9-11-19(18)25(28)29/h8-13H,1-7H3,(H,28,29)
InChIKeyAHYZMPFTHHSUMI-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.36
Rot. Bonds5

About 2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid

2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid (PubChem CID 101135729) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid
PubChem CID101135729
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid
SMILESCOc1cc(C)cc(OC)c1C1(C)C(=O)C(C)=C(C)C(c2ccccc2C(=O)O)=C1C
InChIInChI=1S/C26H28O5/c1-14-12-20(30-6)23(21(13-14)31-7)26(5)17(4)22(15(2)16(3)24(26)27)18-10-8-9-11-19(18)25(28)29/h8-13H,1-7H3,(H,28,29)
InChIKeyAHYZMPFTHHSUMI-UHFFFAOYSA-N
XLogP5.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methoxyphenyl)phenyl]benzoic acid
CID 67896375
2-methoxy-3-(2-methoxyphenyl)benzoic acid
CID 53225402
2-(3-hydroxy-4-methoxyphenyl)benzoic acid
CID 70462111
2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid
CID 24776888
3-methoxy-5-methylphthalic acid
CID 12908895
3-methoxy-2-(4-methylphenyl)benzoic acid
CID 22418016
2-[[2-(2-carboxyphenyl)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 17341130
2-methoxy-3-(4-methoxy-3-methylphenyl)benzoic acid
CID 53226287
4-chloro-2-(2-methoxyphenyl)benzoic acid
CID 53225407
4,5'-dimethoxy-6-methylspiro[2-benzofuran-3,2'-3,4-dihydronaphthalene]-1,1'-dione
CID 102423316
2-methoxy-6-(2-methoxyphenyl)benzoic acid
CID 22380946
2-(2-methoxyphenyl)-6-methyl-1-benzofuran-4-carboxylic acid
CID 175186064

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid?
The IUPAC name of 2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid (CID 101135729) is 2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid?
The canonical SMILES for 2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid is COc1cc(C)cc(OC)c1C1(C)C(=O)C(C)=C(C)C(c2ccccc2C(=O)O)=C1C.
What is the InChIKey of 2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid?
The InChIKey is AHYZMPFTHHSUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-14-12-20(30-6)23(21(13-14)31-7)26(5)17(4)22(15(2)16(3)24(26)27)18-10-8-9-11-19(18)25(28)29/h8-13H,1-7H3,(H,28,29).
What are the key properties of 2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid?
2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethoxy-4-methylphenyl)-2,3,5,6-tetramethyl-4-oxocyclohexa-1,5-dien-1-yl]benzoic acid is sourced from PubChem (CID 101135729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).