4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid

C28H31NO6 — CID 4835793

IUPAC4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(C)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C28H31NO6/c1-3-19-13-23-22(20-7-5-4-6-8-20)14-26(30)35-25(23)15-24(19)34-17(2)27(31)29-16-18-9-11-21(12-10-18)28(32)33/h4-8,13-15,17-18,21H,3,9-12,16H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyBLKPFCUMGVQKSL-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.80
Rot. Bonds8

About 4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 4835793) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID4835793
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(C)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C28H31NO6/c1-3-19-13-23-22(20-7-5-4-6-8-20)14-26(30)35-25(23)15-24(19)34-17(2)27(31)29-16-18-9-11-21(12-10-18)28(32)33/h4-8,13-15,17-18,21H,3,9-12,16H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyBLKPFCUMGVQKSL-UHFFFAOYSA-N
XLogP4.80
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.80
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-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 4835793) is 4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(C)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BLKPFCUMGVQKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-3-19-13-23-22(20-7-5-4-6-8-20)14-26(30)35-25(23)15-24(19)34-17(2)27(31)29-16-18-9-11-21(12-10-18)28(32)33/h4-8,13-15,17-18,21H,3,9-12,16H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 477.56 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6-ethyl-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4835793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).