7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one

C19H27O5P — CID 90888191

IUPAC7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one
SMILESCCCCCCCP(=O)(OCC)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C19H27O5P/c1-4-6-7-8-9-12-25(21,22-5-2)24-16-10-11-17-15(3)13-19(20)23-18(17)14-16/h10-11,13-14H,4-9,12H2,1-3H3
InChIKeyZLMTUFZOXFPEJQ-UHFFFAOYSA-N
MW366.39 g/mol
LogP5.68
Rot. Bonds10

About 7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one

7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one (PubChem CID 90888191) has the molecular formula C19H27O5P and a molecular weight of 366.39 g/mol. Its IUPAC name is 7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one
PubChem CID90888191
Molecular FormulaC19H27O5P
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC Name7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one
SMILESCCCCCCCP(=O)(OCC)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C19H27O5P/c1-4-6-7-8-9-12-25(21,22-5-2)24-16-10-11-17-15(3)13-19(20)23-18(17)14-16/h10-11,13-14H,4-9,12H2,1-3H3
InChIKeyZLMTUFZOXFPEJQ-UHFFFAOYSA-N
XLogP5.68
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.39
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

diethyl (4-methyl-2-oxochromen-7-yl) phosphate
CID 13477
7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one
CID 89157265
sodium bis(4-methyl-2-oxochromen-7-yl) phosphate
CID 23674452
7-dihydroxyphosphinothioyloxy-4-methylchromen-2-one
CID 87105987
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
6-decoxy-4-methylchromen-2-one
CID 3818631
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062
6-butoxy-4-methylchromen-2-one
CID 91726871
4-[butyl(propoxy)phosphoryl]oxy-1,2-dimethylbenzene
CID 91711632
4-methyl-7-(pentylamino)chromen-2-one
CID 88996425
(3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate
CID 90320061
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418

Frequently Asked Questions

What is the IUPAC name of 7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one?
The IUPAC name of 7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one (CID 90888191) is 7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one.
What is the SMILES notation for 7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one?
The canonical SMILES for 7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one is CCCCCCCP(=O)(OCC)Oc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one?
The InChIKey is ZLMTUFZOXFPEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27O5P/c1-4-6-7-8-9-12-25(21,22-5-2)24-16-10-11-17-15(3)13-19(20)23-18(17)14-16/h10-11,13-14H,4-9,12H2,1-3H3.
What are the key properties of 7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one?
7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one has a molecular weight of 366.39 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one is sourced from PubChem (CID 90888191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).