2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid

C29H28O8 — CID 151526658

IUPAC2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid
SMILESCc1cc(-c2c(C(=O)O)ccc(OCC3CO3)c2C)ccc1-c1c(C(=O)O)ccc(OCC2CO2)c1C
InChIInChI=1S/C29H28O8/c1-15-10-18(26-16(2)24(36-13-19-11-34-19)8-6-22(26)28(30)31)4-5-21(15)27-17(3)25(37-14-20-12-35-20)9-7-23(27)29(32)33/h4-10,19-20H,11-14H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyPVPCLQXNVXNKKN-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.90
Rot. Bonds10

About 2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid

2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid (PubChem CID 151526658) has the molecular formula C29H28O8 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid
PubChem CID151526658
Molecular FormulaC29H28O8
Molecular Weight504.54 g/mol
Exact Mass504.18
IUPAC Name2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid
SMILESCc1cc(-c2c(C(=O)O)ccc(OCC3CO3)c2C)ccc1-c1c(C(=O)O)ccc(OCC2CO2)c1C
InChIInChI=1S/C29H28O8/c1-15-10-18(26-16(2)24(36-13-19-11-34-19)8-6-22(26)28(30)31)4-5-21(15)27-17(3)25(37-14-20-12-35-20)9-7-23(27)29(32)33/h4-10,19-20H,11-14H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyPVPCLQXNVXNKKN-UHFFFAOYSA-N
XLogP4.90
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-carboxy-5-(oxiran-2-ylmethoxy)phenyl]-3-propylphenyl]-4-(oxiran-2-ylmethoxy)benzoic acid
CID 161320154
2-[[2,6-dimethyl-4-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 142851433
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 118975617
2-[[4-[4-[2-methyl-4-(oxiran-2-ylmethoxy)-5-phenylphenyl]phenyl]phenoxy]methyl]oxirane
CID 141265713
5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 153325311
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
CID 18705392
5-methyl-2-(oxan-2-ylmethoxy)benzoic acid
CID 55025159
2-[[2,4-bis-(4-methylphenyl)sulfonylphenoxy]methyl]oxirane
CID 19349206
2-[[4-methyl-2-(3-methylphenyl)phenoxy]methyl]oxirane
CID 168860448
1-[2-ethyl-7-(oxiran-2-ylmethoxy)-1-benzofuran-4-yl]ethanone
CID 21400669
2-[[2,5-bis(oxiran-2-ylmethoxy)-4-phenylphenoxy]methyl]oxirane
CID 129094050
2-[[2-phenyl-4-[1,3,3-tris[4-(oxiran-2-ylmethoxy)-3-phenylphenyl]propyl]phenoxy]methyl]oxirane
CID 54153079

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid?
The IUPAC name of 2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid (CID 151526658) is 2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid.
What is the SMILES notation for 2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid?
The canonical SMILES for 2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid is Cc1cc(-c2c(C(=O)O)ccc(OCC3CO3)c2C)ccc1-c1c(C(=O)O)ccc(OCC2CO2)c1C.
What is the InChIKey of 2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid?
The InChIKey is PVPCLQXNVXNKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O8/c1-15-10-18(26-16(2)24(36-13-19-11-34-19)8-6-22(26)28(30)31)4-5-21(15)27-17(3)25(37-14-20-12-35-20)9-7-23(27)29(32)33/h4-10,19-20H,11-14H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid?
2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid has a molecular weight of 504.54 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-carboxy-2-methyl-3-(oxiran-2-ylmethoxy)phenyl]-3-methylphenyl]-3-methyl-4-(oxiran-2-ylmethoxy)benzoic acid is sourced from PubChem (CID 151526658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).