8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid

C26H25NO5 — CID 45255373

IUPAC8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid
SMILESCOCc1ccc2oc3cc(C(=O)O)c(N(C(=O)c4ccc(C)cc4)C(C)C)cc3c2c1
InChIInChI=1S/C26H25NO5/c1-15(2)27(25(28)18-8-5-16(3)6-9-18)22-12-20-19-11-17(14-31-4)7-10-23(19)32-24(20)13-21(22)26(29)30/h5-13,15H,14H2,1-4H3,(H,29,30)
InChIKeyOFLPTUHOQFWYIU-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.79
Rot. Bonds6

About 8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid

8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid (PubChem CID 45255373) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid.

Molecular Properties

Compound Name8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid
PubChem CID45255373
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid
SMILESCOCc1ccc2oc3cc(C(=O)O)c(N(C(=O)c4ccc(C)cc4)C(C)C)cc3c2c1
InChIInChI=1S/C26H25NO5/c1-15(2)27(25(28)18-8-5-16(3)6-9-18)22-12-20-19-11-17(14-31-4)7-10-23(19)32-24(20)13-21(22)26(29)30/h5-13,15H,14H2,1-4H3,(H,29,30)
InChIKeyOFLPTUHOQFWYIU-UHFFFAOYSA-N
XLogP5.79
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-methylbenzoyl)-propan-2-ylamino]-8-phenylmethoxydibenzofuran-3-carboxylate
CID 67473459
2-[(4-methylbenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid
CID 24738388
6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid
CID 67473494
8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid
CID 67473472
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
2-[(4-chlorobenzoyl)-propan-2-ylamino]-5-phenoxybenzoic acid
CID 24738387
N-(2,5-dimethylphenyl)-3-ethoxy-4-methoxy-N-propan-2-ylbenzamide
CID 56502236
N-butan-2-yl-4-(methoxymethyl)-N-methylbenzamide
CID 134006113
2-[(4-methoxycarbonylphenyl)methyl]-4-methylbenzoic acid
CID 20510711
5-methoxy-2-[4-(methoxymethyl)benzoyl]benzoic acid
CID 69214250
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-amino-1-[4-(methoxymethyl)phenyl]propan-1-one
CID 76541422

Frequently Asked Questions

What is the IUPAC name of 8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid?
The IUPAC name of 8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid (CID 45255373) is 8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid.
What is the SMILES notation for 8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid?
The canonical SMILES for 8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid is COCc1ccc2oc3cc(C(=O)O)c(N(C(=O)c4ccc(C)cc4)C(C)C)cc3c2c1.
What is the InChIKey of 8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid?
The InChIKey is OFLPTUHOQFWYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-15(2)27(25(28)18-8-5-16(3)6-9-18)22-12-20-19-11-17(14-31-4)7-10-23(19)32-24(20)13-21(22)26(29)30/h5-13,15H,14H2,1-4H3,(H,29,30).
What are the key properties of 8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid?
8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methoxymethyl)-2-[(4-methylbenzoyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid is sourced from PubChem (CID 45255373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).