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

C26H26ClNO6 — CID 4316847

IUPAC4-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H26ClNO6/c1-15(25(30)28-14-16-7-9-18(10-8-16)26(31)32)33-23-13-22-20(11-21(23)27)19(12-24(29)34-22)17-5-3-2-4-6-17/h2-6,11-13,15-16,18H,7-10,14H2,1H3,(H,28,30)(H,31,32)
InChIKeyJVVQEBDBIRUGIE-UHFFFAOYSA-N
MW483.95 g/mol
LogP4.89
Rot. Bonds7

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

4-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 4316847) has the molecular formula C26H26ClNO6 and a molecular weight of 483.95 g/mol. Its IUPAC name is 4-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID4316847
Molecular FormulaC26H26ClNO6
Molecular Weight483.95 g/mol
Exact Mass483.14
IUPAC Name4-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C26H26ClNO6/c1-15(25(30)28-14-16-7-9-18(10-8-16)26(31)32)33-23-13-22-20(11-21(23)27)19(12-24(29)34-22)17-5-3-2-4-6-17/h2-6,11-13,15-16,18H,7-10,14H2,1H3,(H,28,30)(H,31,32)
InChIKeyJVVQEBDBIRUGIE-UHFFFAOYSA-N
XLogP4.89
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.89
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-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 4316847) is 4-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is CC(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is JVVQEBDBIRUGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO6/c1-15(25(30)28-14-16-7-9-18(10-8-16)26(31)32)33-23-13-22-20(11-21(23)27)19(12-24(29)34-22)17-5-3-2-4-6-17/h2-6,11-13,15-16,18H,7-10,14H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 483.95 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4316847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).