4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid

C26H31NO7 — CID 71154193

IUPAC4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid
SMILESCCOC(=O)c1cc(-c2ccc(C(=O)O)cc2)oc1N(C(=O)C1CCC(C)CC1)C1CCOC1
InChIInChI=1S/C26H31NO7/c1-3-33-26(31)21-14-22(17-8-10-19(11-9-17)25(29)30)34-24(21)27(20-12-13-32-15-20)23(28)18-6-4-16(2)5-7-18/h8-11,14,16,18,20H,3-7,12-13,15H2,1-2H3,(H,29,30)
InChIKeySZGDITIIWSBGMC-UHFFFAOYSA-N
MW469.53 g/mol
LogP4.77
Rot. Bonds7

About 4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid

4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid (PubChem CID 71154193) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is 4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid
PubChem CID71154193
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid
SMILESCCOC(=O)c1cc(-c2ccc(C(=O)O)cc2)oc1N(C(=O)C1CCC(C)CC1)C1CCOC1
InChIInChI=1S/C26H31NO7/c1-3-33-26(31)21-14-22(17-8-10-19(11-9-17)25(29)30)34-24(21)27(20-12-13-32-15-20)23(28)18-6-4-16(2)5-7-18/h8-11,14,16,18,20H,3-7,12-13,15H2,1-2H3,(H,29,30)
InChIKeySZGDITIIWSBGMC-UHFFFAOYSA-N
XLogP4.77
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid with MolForge

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Related Compounds

ethyl 5-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate
CID 58924568
ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate
CID 69399686
methyl 5-methyl-3-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]thiophene-2-carboxylate
CID 143623847
ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate
CID 69420993
ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate
CID 69397449
1,4-dimethylcyclohexane;terephthalic acid
CID 66647934
ethyl 5-(4-methylphenyl)-2-phenylfuran-3-carboxylate
CID 100921734
ethyl 5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carboxylate
CID 91654866
ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate
CID 71198459
ethyl 6-(oxolan-3-ylamino)pyridine-3-carboxylate
CID 80712830
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid?
The IUPAC name of 4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid (CID 71154193) is 4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid is CCOC(=O)c1cc(-c2ccc(C(=O)O)cc2)oc1N(C(=O)C1CCC(C)CC1)C1CCOC1.
What is the InChIKey of 4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid?
The InChIKey is SZGDITIIWSBGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO7/c1-3-33-26(31)21-14-22(17-8-10-19(11-9-17)25(29)30)34-24(21)27(20-12-13-32-15-20)23(28)18-6-4-16(2)5-7-18/h8-11,14,16,18,20H,3-7,12-13,15H2,1-2H3,(H,29,30).
What are the key properties of 4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid?
4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid has a molecular weight of 469.53 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid is sourced from PubChem (CID 71154193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).