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

C25H25NO6 — CID 3337153

IUPAC4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C25H25NO6/c27-23(26-14-16-6-8-18(9-7-16)25(29)30)15-31-19-10-11-20-21(17-4-2-1-3-5-17)13-24(28)32-22(20)12-19/h1-5,10-13,16,18H,6-9,14-15H2,(H,26,27)(H,29,30)
InChIKeyCSVNPYRZUMFKON-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.85
Rot. Bonds7

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

4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 3337153) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID3337153
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C25H25NO6/c27-23(26-14-16-6-8-18(9-7-16)25(29)30)15-31-19-10-11-20-21(17-4-2-1-3-5-17)13-24(28)32-22(20)12-19/h1-5,10-13,16,18H,6-9,14-15H2,(H,26,27)(H,29,30)
InChIKeyCSVNPYRZUMFKON-UHFFFAOYSA-N
XLogP3.85
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 982177
N-methyl-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetamide
CID 8806134
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-[(2R)-2-phenylpropyl]acetamide
CID 7996357
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-[(2S)-2-phenylpropyl]acetamide
CID 7996359
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-(2-thiophen-2-ylethyl)acetamide
CID 8951439
(2R)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5428805
N-(2-morpholin-4-ium-4-ylethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 7633718
N-(1,3-dioxoisoindol-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 155543658
N-(butylcarbamoyl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 8636135
7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 8806120
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 40816162
ethyl N-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]carbamate
CID 7996380

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 3337153) is 4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CSVNPYRZUMFKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6/c27-23(26-14-16-6-8-18(9-7-16)25(29)30)15-31-19-10-11-20-21(17-4-2-1-3-5-17)13-24(28)32-22(20)12-19/h1-5,10-13,16,18H,6-9,14-15H2,(H,26,27)(H,29,30).
What are the key properties of 4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 435.48 g/mol, XLogP of 3.85, 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)oxyacetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3337153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).