4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C25H22O4 — CID 24854980

IUPAC4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OC2C(C(=O)O)C32)c1
InChIInChI=1S/C25H22O4/c1-14-5-3-6-15(2)21(14)17-8-4-7-16(11-17)13-28-18-9-10-19-20(12-18)29-24-22(19)23(24)25(26)27/h3-12,22-24H,13H2,1-2H3,(H,26,27)
InChIKeyXMJJFPDRLLBHND-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.11
Rot. Bonds5

About 4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 24854980) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID24854980
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OC2C(C(=O)O)C32)c1
InChIInChI=1S/C25H22O4/c1-14-5-3-6-15(2)21(14)17-8-4-7-16(11-17)13-28-18-9-10-19-20(12-18)29-24-22(19)23(24)25(26)27/h3-12,22-24H,13H2,1-2H3,(H,26,27)
InChIKeyXMJJFPDRLLBHND-UHFFFAOYSA-N
XLogP5.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid with MolForge

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Related Compounds

4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
4-[(3-cyanophenyl)methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 69205117
(1R,1aR,6bS)-4-[(4-methoxy-2-methylphenyl)methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24855033
5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
CID 69205674
3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 57325673
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137
4-[2-methyl-4-(trifluoromethyl)phenoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854739
methyl 2-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1-benzofuran-3-yl]acetate
CID 58755262
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163527218
2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118051808
2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656906

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of 4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 24854980) is 4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)OC2C(C(=O)O)C32)c1.
What is the InChIKey of 4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is XMJJFPDRLLBHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-14-5-3-6-15(2)21(14)17-8-4-7-16(11-17)13-28-18-9-10-19-20(12-18)29-24-22(19)23(24)25(26)27/h3-12,22-24H,13H2,1-2H3,(H,26,27).
What are the key properties of 4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 24854980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).