[5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite

C24H28FN2O8P — CID 144900567

IUPAC[5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite
SMILESCNC(=O)N(/C=C(/F)C=O)C1CCC(COP(Oc2ccc(OC)cc2)Oc2ccc(OC)cc2)O1
InChIInChI=1S/C24H28FN2O8P/c1-26-24(29)27(14-17(25)15-28)23-13-12-22(33-23)16-32-36(34-20-8-4-18(30-2)5-9-20)35-21-10-6-19(31-3)7-11-21/h4-11,14-15,22-23H,12-13,16H2,1-3H3,(H,26,29)/b17-14+
InChIKeySNVIRLQOSDVVFQ-SAPNQHFASA-N
MW522.47 g/mol
LogP4.56
Rot. Bonds12

About [5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite

[5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite (PubChem CID 144900567) has the molecular formula C24H28FN2O8P and a molecular weight of 522.47 g/mol. Its IUPAC name is [5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite.

Molecular Properties

Compound Name[5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite
PubChem CID144900567
Molecular FormulaC24H28FN2O8P
Molecular Weight522.47 g/mol
Exact Mass522.16
IUPAC Name[5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite
SMILESCNC(=O)N(/C=C(/F)C=O)C1CCC(COP(Oc2ccc(OC)cc2)Oc2ccc(OC)cc2)O1
InChIInChI=1S/C24H28FN2O8P/c1-26-24(29)27(14-17(25)15-28)23-13-12-22(33-23)16-32-36(34-20-8-4-18(30-2)5-9-20)35-21-10-6-19(31-3)7-11-21/h4-11,14-15,22-23H,12-13,16H2,1-3H3,(H,26,29)/b17-14+
InChIKeySNVIRLQOSDVVFQ-SAPNQHFASA-N
XLogP4.56
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[(5S)-5-[2-[bis(4-methoxyphenyl)-phenylmethoxy]propyl]oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 178082474
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900365
propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 130462097
(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enal
CID 10965119
[5-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite;difluoromethane
CID 144900440
1-(4-methoxyphenyl)-1,3-dimethylurea
CID 116655338
1-[(4-methoxyphenyl)methyl]-1,3-dimethylurea
CID 115575178
5-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxolane-2-carboxylic acid
CID 62299610
[5-[formyl-[(Z)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 4-aminobutanoate
CID 177044439
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-(oxan-2-yl)acetamide
CID 110621142
difluoromethane;[3-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite
CID 144900153
2-cyclopropyl-N-(4-methoxyphenyl)acetamide
CID 3008382

Frequently Asked Questions

What is the IUPAC name of [5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite?
The IUPAC name of [5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite (CID 144900567) is [5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite.
What is the SMILES notation for [5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite?
The canonical SMILES for [5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite is CNC(=O)N(/C=C(/F)C=O)C1CCC(COP(Oc2ccc(OC)cc2)Oc2ccc(OC)cc2)O1.
What is the InChIKey of [5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite?
The InChIKey is SNVIRLQOSDVVFQ-SAPNQHFASA-N. The full InChI is InChI=1S/C24H28FN2O8P/c1-26-24(29)27(14-17(25)15-28)23-13-12-22(33-23)16-32-36(34-20-8-4-18(30-2)5-9-20)35-21-10-6-19(31-3)7-11-21/h4-11,14-15,22-23H,12-13,16H2,1-3H3,(H,26,29)/b17-14+.
What are the key properties of [5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite?
[5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite has a molecular weight of 522.47 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(E)-2-fluoro-3-oxoprop-1-enyl]-(methylcarbamoyl)amino]oxolan-2-yl]methyl bis(4-methoxyphenyl) phosphite is sourced from PubChem (CID 144900567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).