[7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid

C17H22NO6P — CID 167213848

IUPAC[7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid
SMILESCCCCCCC(=O)Nc1ccc2c(CP(=O)(O)O)cc(=O)oc2c1
InChIInChI=1S/C17H22NO6P/c1-2-3-4-5-6-16(19)18-13-7-8-14-12(11-25(21,22)23)9-17(20)24-15(14)10-13/h7-10H,2-6,11H2,1H3,(H,18,19)(H2,21,22,23)
InChIKeyALAHLNAKZWTUJB-UHFFFAOYSA-N
MW367.34 g/mol
LogP3.38
Rot. Bonds8

About [7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid

[7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid (PubChem CID 167213848) has the molecular formula C17H22NO6P and a molecular weight of 367.34 g/mol. Its IUPAC name is [7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid.

Molecular Properties

Compound Name[7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid
PubChem CID167213848
Molecular FormulaC17H22NO6P
Molecular Weight367.34 g/mol
Exact Mass367.12
IUPAC Name[7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid
SMILESCCCCCCC(=O)Nc1ccc2c(CP(=O)(O)O)cc(=O)oc2c1
InChIInChI=1S/C17H22NO6P/c1-2-3-4-5-6-16(19)18-13-7-8-14-12(11-25(21,22)23)9-17(20)24-15(14)10-13/h7-10H,2-6,11H2,1H3,(H,18,19)(H2,21,22,23)
InChIKeyALAHLNAKZWTUJB-UHFFFAOYSA-N
XLogP3.38
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
N'-hydroxy-N-(4-methyl-2-oxochromen-7-yl)octanediamide
CID 53393956
N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide
CID 169209212
2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]acetic acid
CID 176885523
6-acetamido-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 10758804
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
2-[(7-acetamido-2-oxochromen-4-yl)methyl-butylamino]acetamide
CID 87016917
(2-oxochromen-4-yl)methylphosphonic acid
CID 138756323
trihydroxy-[[7-[[2-(methylamino)acetyl]amino]-2-oxochromen-4-yl]methyl]phosphanium
CID 167213382
N-[4-[(3-butyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-2-oxochromen-7-yl]acetamide
CID 2570750
ethyl 2-[4-[2-chloro-4-(tetradecanoylamino)phenyl]-2-oxochromen-7-yl]oxybutanoate
CID 170163816
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416

Frequently Asked Questions

What is the IUPAC name of [7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid?
The IUPAC name of [7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid (CID 167213848) is [7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid.
What is the SMILES notation for [7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid?
The canonical SMILES for [7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid is CCCCCCC(=O)Nc1ccc2c(CP(=O)(O)O)cc(=O)oc2c1.
What is the InChIKey of [7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid?
The InChIKey is ALAHLNAKZWTUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO6P/c1-2-3-4-5-6-16(19)18-13-7-8-14-12(11-25(21,22)23)9-17(20)24-15(14)10-13/h7-10H,2-6,11H2,1H3,(H,18,19)(H2,21,22,23).
What are the key properties of [7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid?
[7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid has a molecular weight of 367.34 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(heptanoylamino)-2-oxochromen-4-yl]methylphosphonic acid is sourced from PubChem (CID 167213848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).