5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C20H23NO6 — CID 119222427

IUPAC5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIInChI=1S/C20H23NO6/c1-4-25-15-5-6-18-13(8-15)7-14(11-26-18)19(22)21(3)10-16-9-17(20(23)24)12(2)27-16/h5-6,8-9,14H,4,7,10-11H2,1-3H3,(H,23,24)
InChIKeyHTYBIMSPDCMSCK-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.89
Rot. Bonds6

About 5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 119222427) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID119222427
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIInChI=1S/C20H23NO6/c1-4-25-15-5-6-18-13(8-15)7-14(11-26-18)19(22)21(3)10-16-9-17(20(23)24)12(2)27-16/h5-6,8-9,14H,4,7,10-11H2,1-3H3,(H,23,24)
InChIKeyHTYBIMSPDCMSCK-UHFFFAOYSA-N
XLogP2.89
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 119222427) is 5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is CCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2.
What is the InChIKey of 5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is HTYBIMSPDCMSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-4-25-15-5-6-18-13(8-15)7-14(11-26-18)19(22)21(3)10-16-9-17(20(23)24)12(2)27-16/h5-6,8-9,14H,4,7,10-11H2,1-3H3,(H,23,24).
What are the key properties of 5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-ethoxy-3,4-dihydro-2H-chromene-3-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 119222427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).