3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid

C24H22O3 — CID 57325673

IUPAC3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CC3C(=O)O)c1
InChIInChI=1S/C24H22O3/c1-15-5-3-6-16(2)23(15)18-8-4-7-17(11-18)14-27-20-9-10-21-19(12-20)13-22(21)24(25)26/h3-12,22H,13-14H2,1-2H3,(H,25,26)
InChIKeyNBLSDSHTXGLPTF-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.27
Rot. Bonds5

About 3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid

3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (PubChem CID 57325673) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
PubChem CID57325673
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Name3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CC3C(=O)O)c1
InChIInChI=1S/C24H22O3/c1-15-5-3-6-16(2)23(15)18-8-4-7-17(11-18)14-27-20-9-10-21-19(12-20)13-22(21)24(25)26/h3-12,22H,13-14H2,1-2H3,(H,25,26)
InChIKeyNBLSDSHTXGLPTF-UHFFFAOYSA-N
XLogP5.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid with MolForge

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Related Compounds

5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
CID 69205674
4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854980
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
5-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]-1-oxo-1,2-thiazolidin-3-one
CID 77441373
4-[[3-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123237921
methyl 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1-benzofuran-3-yl]acetate
CID 58755262
[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl] [2-(hydroxyamino)-2-oxoethyl] sulfate
CID 175066938
N-benzyl-N-(2-hydroxyethyl)-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
CID 59448548
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid
CID 91663309
3-[(1S)-5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]prop-1-en-2-ol
CID 129156077

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The IUPAC name of 3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid (CID 57325673) is 3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid.
What is the SMILES notation for 3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The canonical SMILES for 3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CC3C(=O)O)c1.
What is the InChIKey of 3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
The InChIKey is NBLSDSHTXGLPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O3/c1-15-5-3-6-16(2)23(15)18-8-4-7-17(11-18)14-27-20-9-10-21-19(12-20)13-22(21)24(25)26/h3-12,22H,13-14H2,1-2H3,(H,25,26).
What are the key properties of 3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid?
3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid is sourced from PubChem (CID 57325673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).