2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid

C34H39NO8 — CID 67473498

IUPAC2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1cc2c(cc1C(=O)O)oc1ccc(C(O)c3ccccc3OC)cc12
InChIInChI=1S/C34H39NO8/c1-20-9-11-21(12-10-20)33(37)35(23(18-40-2)19-41-3)28-16-26-25-15-22(32(36)24-7-5-6-8-29(24)42-4)13-14-30(25)43-31(26)17-27(28)34(38)39/h5-8,13-17,20-21,23,32,36H,9-12,18-19H2,1-4H3,(H,38,39)
InChIKeyQZJFZTZLDWWFLF-UHFFFAOYSA-N
MW589.69 g/mol
LogP6.20
Rot. Bonds11

About 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid (PubChem CID 67473498) has the molecular formula C34H39NO8 and a molecular weight of 589.69 g/mol. Its IUPAC name is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid
PubChem CID67473498
Molecular FormulaC34H39NO8
Molecular Weight589.69 g/mol
Exact Mass589.27
IUPAC Name2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid
SMILESCOCC(COC)N(C(=O)C1CCC(C)CC1)c1cc2c(cc1C(=O)O)oc1ccc(C(O)c3ccccc3OC)cc12
InChIInChI=1S/C34H39NO8/c1-20-9-11-21(12-10-20)33(37)35(23(18-40-2)19-41-3)28-16-26-25-15-22(32(36)24-7-5-6-8-29(24)42-4)13-14-30(25)43-31(26)17-27(28)34(38)39/h5-8,13-17,20-21,23,32,36H,9-12,18-19H2,1-4H3,(H,38,39)
InChIKeyQZJFZTZLDWWFLF-UHFFFAOYSA-N
XLogP6.20
TPSA118.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid
CID 123663849
6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid
CID 67473494
9-[methoxy-(2-methoxyphenyl)methyl]-2-methyl-1-(4-methylcyclohexanecarbonyl)-2H-[1]benzofuro[2,3-g][3,1]benzoxazin-4-one
CID 67474507
4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate
CID 158445872
8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid
CID 67473472
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid
CID 72725125
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[3-fluoro-5-(triazol-2-ylmethyl)thiophen-2-yl]oxybenzoic acid
CID 58115816
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-[2-[methyl(propyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxybenzoic acid
CID 58115653
N-(2-methoxydibenzofuran-3-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 2419747
methyl 5-[4-(chloromethyl)-2-(trifluoromethyl)phenoxy]-2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]benzoate
CID 58115673
methyl 2-[cyclohexanecarbonyl(1,3-dimethoxypropan-2-yl)amino]-4-fluoro-5-hydroxybenzoate
CID 70999461
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6549429

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid?
The IUPAC name of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid (CID 67473498) is 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid?
The canonical SMILES for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid is COCC(COC)N(C(=O)C1CCC(C)CC1)c1cc2c(cc1C(=O)O)oc1ccc(C(O)c3ccccc3OC)cc12.
What is the InChIKey of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid?
The InChIKey is QZJFZTZLDWWFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO8/c1-20-9-11-21(12-10-20)33(37)35(23(18-40-2)19-41-3)28-16-26-25-15-22(32(36)24-7-5-6-8-29(24)42-4)13-14-30(25)43-31(26)17-27(28)34(38)39/h5-8,13-17,20-21,23,32,36H,9-12,18-19H2,1-4H3,(H,38,39).
What are the key properties of 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid?
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid has a molecular weight of 589.69 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid is sourced from PubChem (CID 67473498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).