4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid

C20H23NO6 — CID 3537570

IUPAC4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C20H23NO6/c1-12-8-19(23)27-17-9-15(6-7-16(12)17)26-11-18(22)21-10-13-2-4-14(5-3-13)20(24)25/h6-9,13-14H,2-5,10-11H2,1H3,(H,21,22)(H,24,25)
InChIKeyYLCKQNHDIIGLSU-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.49
Rot. Bonds6

About 4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 3537570) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID3537570
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C20H23NO6/c1-12-8-19(23)27-17-9-15(6-7-16(12)17)26-11-18(22)21-10-13-2-4-14(5-3-13)20(24)25/h6-9,13-14H,2-5,10-11H2,1H3,(H,21,22)(H,24,25)
InChIKeyYLCKQNHDIIGLSU-UHFFFAOYSA-N
XLogP2.49
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 3537570) is 4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1cc(=O)oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc12.
What is the InChIKey of 4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YLCKQNHDIIGLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-12-8-19(23)27-17-9-15(6-7-16(12)17)26-11-18(22)21-10-13-2-4-14(5-3-13)20(24)25/h6-9,13-14H,2-5,10-11H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3537570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).