[2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate

C35H44F2N2O14 — CID 122591437

IUPAC[2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCCO)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1ccc(C)c(NC(=O)OCC(F)F)c1)COC(=O)C=C
InChIInChI=1S/C35H44F2N2O14/c1-6-28(41)49-19-34(13-10-14-40,20-50-29(42)7-2)17-47-18-35(21-51-30(43)8-3,22-52-31(44)9-4)23-53-32(45)38-25-12-11-24(5)26(15-25)39-33(46)48-16-27(36)37/h6-9,11-12,15,27,40H,1-4,10,13-14,16-23H2,5H3,(H,38,45)(H,39,46)
InChIKeyARULLOJOTIGGFY-UHFFFAOYSA-N
MW754.73 g/mol
LogP4.04
Rot. Bonds25

About [2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate

[2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate (PubChem CID 122591437) has the molecular formula C35H44F2N2O14 and a molecular weight of 754.73 g/mol. Its IUPAC name is [2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
PubChem CID122591437
Molecular FormulaC35H44F2N2O14
Molecular Weight754.73 g/mol
Exact Mass754.28
IUPAC Name[2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
SMILESC=CC(=O)OCC(CCCO)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1ccc(C)c(NC(=O)OCC(F)F)c1)COC(=O)C=C
InChIInChI=1S/C35H44F2N2O14/c1-6-28(41)49-19-34(13-10-14-40,20-50-29(42)7-2)17-47-18-35(21-51-30(43)8-3,22-52-31(44)9-4)23-53-32(45)38-25-12-11-24(5)26(15-25)39-33(46)48-16-27(36)37/h6-9,11-12,15,27,40H,1-4,10,13-14,16-23H2,5H3,(H,38,45)(H,39,46)
InChIKeyARULLOJOTIGGFY-UHFFFAOYSA-N
XLogP4.04
TPSA211.32 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.73
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate with MolForge

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Related Compounds

[2-[[2-methyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxymethyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 155621806
[2-[[3-methyl-4-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 90262231
[2-[[2-methyl-4-[[5-oxo-2,2-bis(prop-2-enoyloxymethyl)hept-6-enoxy]carbonylamino]phenyl]carbamoyloxymethyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] propanoate
CID 138551145
2-[[5-(hydroxyamino)-2-methylphenyl]carbamoyloxy]ethyl prop-2-enoate
CID 177169829
[2-(hydroxymethyl)-2-[[2-[2-methyl-4-[3-methyl-4-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]anilino]-2-oxoethoxy]methyl]-3-[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]propyl] prop-2-enoate
CID 88561956
2-methylbut-3-enyl N-[5-(but-3-enoxycarbonylamino)-2-methylphenyl]carbamate
CID 59049064
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate
CID 102261287
2-[(5-amino-2-methylphenyl)carbamoyloxy]ethyl prop-2-enoate
CID 177169834
2-[[2-methyl-5-[[2-methyl-2-[4-methyl-4-(methylcarbamoyloxy)pentan-2-yl]oxypropanoyl]amino]phenyl]carbamoyloxy]ethyl prop-2-enoate
CID 177169837
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
2-[(5-amino-2-methylphenyl)carbamoyloxy]ethyl prop-2-enoate;methanol;molecular hydrogen
CID 177169833
(4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate
CID 146341802

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate?
The IUPAC name of [2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate (CID 122591437) is [2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate.
What is the SMILES notation for [2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate?
The canonical SMILES for [2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate is C=CC(=O)OCC(CCCO)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)Nc1ccc(C)c(NC(=O)OCC(F)F)c1)COC(=O)C=C.
What is the InChIKey of [2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate?
The InChIKey is ARULLOJOTIGGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N2O14/c1-6-28(41)49-19-34(13-10-14-40,20-50-29(42)7-2)17-47-18-35(21-51-30(43)8-3,22-52-31(44)9-4)23-53-32(45)38-25-12-11-24(5)26(15-25)39-33(46)48-16-27(36)37/h6-9,11-12,15,27,40H,1-4,10,13-14,16-23H2,5H3,(H,38,45)(H,39,46).
What are the key properties of [2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate?
[2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate has a molecular weight of 754.73 g/mol, XLogP of 4.04, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[3-(2,2-difluoroethoxycarbonylamino)-4-methylphenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-5-hydroxy-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate is sourced from PubChem (CID 122591437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).