4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one

C23H37NO8P2 — CID 122222427

IUPAC4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one
SMILESCCOP(=O)(OCC)C(CC1(CC(C)C)N=C(c2ccccc2)OC1=O)P(=O)(OCC)OCC
InChIInChI=1S/C23H37NO8P2/c1-7-28-33(26,29-8-2)20(34(27,30-9-3)31-10-4)17-23(16-18(5)6)22(25)32-21(24-23)19-14-12-11-13-15-19/h11-15,18,20H,7-10,16-17H2,1-6H3
InChIKeyDIPZXNOZVDYVCX-UHFFFAOYSA-N
MW517.50 g/mol
LogP6.02
Rot. Bonds15

About 4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one

4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one (PubChem CID 122222427) has the molecular formula C23H37NO8P2 and a molecular weight of 517.50 g/mol. Its IUPAC name is 4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one
PubChem CID122222427
Molecular FormulaC23H37NO8P2
Molecular Weight517.50 g/mol
Exact Mass517.20
IUPAC Name4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one
SMILESCCOP(=O)(OCC)C(CC1(CC(C)C)N=C(c2ccccc2)OC1=O)P(=O)(OCC)OCC
InChIInChI=1S/C23H37NO8P2/c1-7-28-33(26,29-8-2)20(34(27,30-9-3)31-10-4)17-23(16-18(5)6)22(25)32-21(24-23)19-14-12-11-13-15-19/h11-15,18,20H,7-10,16-17H2,1-6H3
InChIKeyDIPZXNOZVDYVCX-UHFFFAOYSA-N
XLogP6.02
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(4-isobutyl-5-oxo-2-phenyl-oxazol-4-yl)prop-2-enoate
CID 5992857
2-(p-Methylphenyl)-4,4-bis(ethoxycarbonyl)-5-di-methoxyphosphorylmethylidene-1,3-oxazoline
CID 129771329
2-Phenyl-4,4-bis(ethoxycarbonyl)-5-dimethoxy-phosphorylmethylidene-1,3-oxazoline
CID 129771383
Methyl 4-isobutyl-2-phenyloxazoline-4-carboxylate
CID 129820258
Methyl 2-phenyl-4-propyloxazoline-4-carboxylate
CID 129820260
(4S)-4-[(3R,4E)-hexa-1,4-dien-3-yl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 134965797
(4R)-4-(2-methylprop-2-enyl)-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one
CID 139252968
diethyl (R)-(4-(4-methyl-5-oxo-2-phenyl-4,5-dihydrooxazol-4-yl)phenyl)phosphonate
CID 171341392
methyl (Z)-3-[4-(2-methylpropyl)-5-oxo-2-phenyl-1,3-oxazol-4-yl]prop-2-enoate
CID 12683148
4-Sec-butyl-5-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid, methyl ester
CID 535211
3-(4-Methyl-5-oxo-2-phenyl-1,3-oxazol-4-yl)hexa-1,4-dienyl acetate
CID 53653121
4-Cyclohepta-1,3,5-trien-1-yl-2-phenyl-4-propan-2-yl-1,3-oxazol-5-one
CID 54183643

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one (CID 122222427) is 4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one is CCOP(=O)(OCC)C(CC1(CC(C)C)N=C(c2ccccc2)OC1=O)P(=O)(OCC)OCC.
What is the InChIKey of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one?
The InChIKey is DIPZXNOZVDYVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO8P2/c1-7-28-33(26,29-8-2)20(34(27,30-9-3)31-10-4)17-23(16-18(5)6)22(25)32-21(24-23)19-14-12-11-13-15-19/h11-15,18,20H,7-10,16-17H2,1-6H3.
What are the key properties of 4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one?
4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one has a molecular weight of 517.50 g/mol, XLogP of 6.02, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(diethoxyphosphoryl)ethyl]-4-(2-methylpropyl)-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 122222427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).