4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

C19H23NO5 — CID 120542813

IUPAC4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C)c2c(C)c(C(=O)NCC3(C(=O)O)CCOCC3)oc12
InChIInChI=1S/C19H23NO5/c1-11-4-5-12(2)15-14(11)13(3)16(25-15)17(21)20-10-19(18(22)23)6-8-24-9-7-19/h4-5H,6-10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyGDDCOQPRJCBLIG-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.97
Rot. Bonds4

About 4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542813) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120542813
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C)c2c(C)c(C(=O)NCC3(C(=O)O)CCOCC3)oc12
InChIInChI=1S/C19H23NO5/c1-11-4-5-12(2)15-14(11)13(3)16(25-15)17(21)20-10-19(18(22)23)6-8-24-9-7-19/h4-5H,6-10H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyGDDCOQPRJCBLIG-UHFFFAOYSA-N
XLogP2.97
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

N-[(1-hydroxycyclopentyl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide
CID 111331453
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
3,4,7-trimethyl-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 119434168
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
4-[[(3-bromofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120543159
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
4-[[(5-ethylfuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438391
4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438424
N-(2-amino-2-phenylethyl)-3,4,7-trimethyl-1-benzofuran-2-carboxamide
CID 119529618
4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542791

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 120542813) is 4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is Cc1ccc(C)c2c(C)c(C(=O)NCC3(C(=O)O)CCOCC3)oc12.
What is the InChIKey of 4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is GDDCOQPRJCBLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-11-4-5-12(2)15-14(11)13(3)16(25-15)17(21)20-10-19(18(22)23)6-8-24-9-7-19/h4-5H,6-10H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).