2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate

C42H46F4N4O8 — CID 123596308

IUPAC2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)C(C#N)=Cc1cc(F)c(N(CC)CCCCCCCCN(CC)c2cc(F)c(C=C(C#N)C(=O)OCCOC(=O)C=C)c(F)c2)c(F)c1
InChIInChI=1S/C42H46F4N4O8/c1-5-38(51)55-17-19-57-41(53)30(27-47)21-29-22-36(45)40(37(46)23-29)50(8-4)16-14-12-10-9-11-13-15-49(7-3)32-25-34(43)33(35(44)26-32)24-31(28-48)42(54)58-20-18-56-39(52)6-2/h5-6,21-26H,1-2,7-20H2,3-4H3
InChIKeyTVBMEBXIHJEOHI-UHFFFAOYSA-N
MW810.84 g/mol
LogP7.30
Rot. Bonds25

About 2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate

2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate (PubChem CID 123596308) has the molecular formula C42H46F4N4O8 and a molecular weight of 810.84 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate
PubChem CID123596308
Molecular FormulaC42H46F4N4O8
Molecular Weight810.84 g/mol
Exact Mass810.33
IUPAC Name2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate
SMILESC=CC(=O)OCCOC(=O)C(C#N)=Cc1cc(F)c(N(CC)CCCCCCCCN(CC)c2cc(F)c(C=C(C#N)C(=O)OCCOC(=O)C=C)c(F)c2)c(F)c1
InChIInChI=1S/C42H46F4N4O8/c1-5-38(51)55-17-19-57-41(53)30(27-47)21-29-22-36(45)40(37(46)23-29)50(8-4)16-14-12-10-9-11-13-15-49(7-3)32-25-34(43)33(35(44)26-32)24-31(28-48)42(54)58-20-18-56-39(52)6-2/h5-6,21-26H,1-2,7-20H2,3-4H3
InChIKeyTVBMEBXIHJEOHI-UHFFFAOYSA-N
XLogP7.30
TPSA159.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.84
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoyloxyethyl (E)-2-cyano-3-[4-[3-[2-[3-[4-[(E)-2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3-methylanilino]propyl]phenyl]propyl-ethylamino]-2-methylphenyl]prop-2-enoate
CID 121320931
2-prop-2-enoyloxyethyl 3-[4-[butyl-[6-[N-butyl-4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]anilino]-4-cyanohexyl]amino]phenyl]-2-cyanoprop-2-enoate
CID 123696138
ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate
CID 162169069
ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate
CID 76628892
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 134366532
propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate
CID 177388981
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
2-[[4-[dodecyl(ethyl)amino]phenyl]methylidene]-3-oxobutanenitrile
CID 78055991
butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate
CID 75848451
2-(N-ethyl-3-methylanilino)ethyl prop-2-enoate
CID 137371297

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate?
The IUPAC name of 2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate (CID 123596308) is 2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate?
The canonical SMILES for 2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate is C=CC(=O)OCCOC(=O)C(C#N)=Cc1cc(F)c(N(CC)CCCCCCCCN(CC)c2cc(F)c(C=C(C#N)C(=O)OCCOC(=O)C=C)c(F)c2)c(F)c1.
What is the InChIKey of 2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate?
The InChIKey is TVBMEBXIHJEOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F4N4O8/c1-5-38(51)55-17-19-57-41(53)30(27-47)21-29-22-36(45)40(37(46)23-29)50(8-4)16-14-12-10-9-11-13-15-49(7-3)32-25-34(43)33(35(44)26-32)24-31(28-48)42(54)58-20-18-56-39(52)6-2/h5-6,21-26H,1-2,7-20H2,3-4H3.
What are the key properties of 2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate?
2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate has a molecular weight of 810.84 g/mol, XLogP of 7.30, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate is sourced from PubChem (CID 123596308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).