4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid

C26H27NO6 — CID 4584960

IUPAC4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H27NO6/c1-16(25(29)27-15-17-7-9-19(10-8-17)26(30)31)32-20-11-12-21-22(18-5-3-2-4-6-18)14-24(28)33-23(21)13-20/h2-6,11-14,16-17,19H,7-10,15H2,1H3,(H,27,29)(H,30,31)
InChIKeyBRIRKFJSVSFJIQ-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.23
Rot. Bonds7

About 4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 4584960) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is 4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID4584960
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H27NO6/c1-16(25(29)27-15-17-7-9-19(10-8-17)26(30)31)32-20-11-12-21-22(18-5-3-2-4-6-18)14-24(28)33-23(21)13-20/h2-6,11-14,16-17,19H,7-10,15H2,1H3,(H,27,29)(H,30,31)
InChIKeyBRIRKFJSVSFJIQ-UHFFFAOYSA-N
XLogP4.23
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.23
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-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 4584960) is 4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BRIRKFJSVSFJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-16(25(29)27-15-17-7-9-19(10-8-17)26(30)31)32-20-11-12-21-22(18-5-3-2-4-6-18)14-24(28)33-23(21)13-20/h2-6,11-14,16-17,19H,7-10,15H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 449.50 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4584960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).