6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid

C26H31NO5 — CID 67473494

IUPAC6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid
SMILESCOCc1cccc2c1oc1cc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)cc12
InChIInChI=1S/C26H31NO5/c1-15(2)27(25(28)17-10-8-16(3)9-11-17)22-13-23-20(12-21(22)26(29)30)19-7-5-6-18(14-31-4)24(19)32-23/h5-7,12-13,15-17H,8-11,14H2,1-4H3,(H,29,30)
InChIKeyFGDSDXMFIFLNLG-UHFFFAOYSA-N
MW437.54 g/mol
LogP6.00
Rot. Bonds6

About 6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid

6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid (PubChem CID 67473494) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid
PubChem CID67473494
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid
SMILESCOCc1cccc2c1oc1cc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)cc12
InChIInChI=1S/C26H31NO5/c1-15(2)27(25(28)17-10-8-16(3)9-11-17)22-13-23-20(12-21(22)26(29)30)19-7-5-6-18(14-31-4)24(19)32-23/h5-7,12-13,15-17H,8-11,14H2,1-4H3,(H,29,30)
InChIKeyFGDSDXMFIFLNLG-UHFFFAOYSA-N
XLogP6.00
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid?
The IUPAC name of 6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid (CID 67473494) is 6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid.
What is the SMILES notation for 6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid?
The canonical SMILES for 6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid is COCc1cccc2c1oc1cc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)cc12.
What is the InChIKey of 6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid?
The InChIKey is FGDSDXMFIFLNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-15(2)27(25(28)17-10-8-16(3)9-11-17)22-13-23-20(12-21(22)26(29)30)19-7-5-6-18(14-31-4)24(19)32-23/h5-7,12-13,15-17H,8-11,14H2,1-4H3,(H,29,30).
What are the key properties of 6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid?
6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid has a molecular weight of 437.54 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid is sourced from PubChem (CID 67473494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).