dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate

C28H30F2NO8P — CID 57029636

IUPACdibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate
SMILESCCOP(=O)(OCC)C(F)(F)C(=O)C1(C(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=CC=N1
InChIInChI=1S/C28H30F2NO8P/c1-3-38-40(35,39-4-2)28(29,30)26(34)27(16-11-17-31-27)23(25(33)37-20-22-14-9-6-10-15-22)18-24(32)36-19-21-12-7-5-8-13-21/h5-17,23H,3-4,18-20H2,1-2H3
InChIKeyIGHAGYBYXJOGRO-UHFFFAOYSA-N
MW577.52 g/mol
LogP5.29
Rot. Bonds15

About dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate

dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate (PubChem CID 57029636) has the molecular formula C28H30F2NO8P and a molecular weight of 577.52 g/mol. Its IUPAC name is dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate.

Molecular Properties

Compound Namedibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate
PubChem CID57029636
Molecular FormulaC28H30F2NO8P
Molecular Weight577.52 g/mol
Exact Mass577.17
IUPAC Namedibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate
SMILESCCOP(=O)(OCC)C(F)(F)C(=O)C1(C(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=CC=N1
InChIInChI=1S/C28H30F2NO8P/c1-3-38-40(35,39-4-2)28(29,30)26(34)27(16-11-17-31-27)23(25(33)37-20-22-14-9-6-10-15-22)18-24(32)36-19-21-12-7-5-8-13-21/h5-17,23H,3-4,18-20H2,1-2H3
InChIKeyIGHAGYBYXJOGRO-UHFFFAOYSA-N
XLogP5.29
TPSA117.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 55.29
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

benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
CID 10690002
4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate
CID 58153516
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 10648362
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 5-bromo-5-(2-butanoylpyrrol-2-yl)-3-methyl-4-oxo-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoate
CID 90822156
(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)-phenylmethoxyphosphinic acid
CID 15552005
benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
CID 159024210
benzyl 5-(dimethylamino)-2-(2-methylpyrrol-2-yl)-5-oxo-4-phenylpentanoate
CID 57193639

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate?
The IUPAC name of dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate (CID 57029636) is dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate.
What is the SMILES notation for dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate?
The canonical SMILES for dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate is CCOP(=O)(OCC)C(F)(F)C(=O)C1(C(CC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C=CC=N1.
What is the InChIKey of dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate?
The InChIKey is IGHAGYBYXJOGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2NO8P/c1-3-38-40(35,39-4-2)28(29,30)26(34)27(16-11-17-31-27)23(25(33)37-20-22-14-9-6-10-15-22)18-24(32)36-19-21-12-7-5-8-13-21/h5-17,23H,3-4,18-20H2,1-2H3.
What are the key properties of dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate?
dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate has a molecular weight of 577.52 g/mol, XLogP of 5.29, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[2-(2-diethoxyphosphoryl-2,2-difluoroacetyl)pyrrol-2-yl]butanedioate is sourced from PubChem (CID 57029636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).