5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid

C27H26O3 — CID 69205674

IUPAC5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCC2C(C(=O)O)C32)c1
InChIInChI=1S/C27H26O3/c1-16-5-3-6-17(2)24(16)20-8-4-7-18(13-20)15-30-21-10-12-22-19(14-21)9-11-23-25(22)26(23)27(28)29/h3-8,10,12-14,23,25-26H,9,11,15H2,1-2H3,(H,28,29)
InChIKeyCTCQYNMGYIJPDP-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.91
Rot. Bonds5

About 5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid

5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid (PubChem CID 69205674) has the molecular formula C27H26O3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
PubChem CID69205674
Molecular FormulaC27H26O3
Molecular Weight398.50 g/mol
Exact Mass398.19
IUPAC Name5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCC2C(C(=O)O)C32)c1
InChIInChI=1S/C27H26O3/c1-16-5-3-6-17(2)24(16)20-8-4-7-18(13-20)15-30-21-10-12-22-19(14-21)9-11-23-25(22)26(23)27(28)29/h3-8,10,12-14,23,25-26H,9,11,15H2,1-2H3,(H,28,29)
InChIKeyCTCQYNMGYIJPDP-UHFFFAOYSA-N
XLogP5.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid with MolForge

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Related Compounds

3-[[3-(2,6-dimethylphenyl)phenyl]methoxy]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 57325673
4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 24854980
4-[[3-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123237921
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
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
(1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 140789838
4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 162346139
8-[[3-[4-[(3,3-difluorocyclobutyl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123468116
5-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-amine
CID 107682898
(3S,4R)-8-[[3-[4-(4-isocyano-4-methylpentoxy)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123938142

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid?
The IUPAC name of 5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid (CID 69205674) is 5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid is Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCC2C(C(=O)O)C32)c1.
What is the InChIKey of 5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid?
The InChIKey is CTCQYNMGYIJPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O3/c1-16-5-3-6-17(2)24(16)20-8-4-7-18(13-20)15-30-21-10-12-22-19(14-21)9-11-23-25(22)26(23)27(28)29/h3-8,10,12-14,23,25-26H,9,11,15H2,1-2H3,(H,28,29).
What are the key properties of 5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid?
5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid is sourced from PubChem (CID 69205674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).