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

C45H53N5O8 — CID 123696138

IUPAC2-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
SMILESC=CC(=O)OCCOC(=O)C(C#N)=Cc1ccc(N(CCCC)CCCC(C#N)CCN(CCCC)c2ccc(C=C(C#N)C(=O)OCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C45H53N5O8/c1-5-9-22-49(40-17-13-35(14-18-40)30-38(33-47)44(53)57-28-26-55-42(51)7-3)24-11-12-37(32-46)21-25-50(23-10-6-2)41-19-15-36(16-20-41)31-39(34-48)45(54)58-29-27-56-43(52)8-4/h7-8,13-20,30-31,37H,3-6,9-12,21-29H2,1-2H3
InChIKeyOYRSKXFXAWNORH-UHFFFAOYSA-N
MW791.95 g/mol
LogP7.27
Rot. Bonds27

About 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

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 (PubChem CID 123696138) has the molecular formula C45H53N5O8 and a molecular weight of 791.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123696138
Molecular FormulaC45H53N5O8
Molecular Weight791.95 g/mol
Exact Mass791.39
IUPAC Name2-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
SMILESC=CC(=O)OCCOC(=O)C(C#N)=Cc1ccc(N(CCCC)CCCC(C#N)CCN(CCCC)c2ccc(C=C(C#N)C(=O)OCCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C45H53N5O8/c1-5-9-22-49(40-17-13-35(14-18-40)30-38(33-47)44(53)57-28-26-55-42(51)7-3)24-11-12-37(32-46)21-25-50(23-10-6-2)41-19-15-36(16-20-41)31-39(34-48)45(54)58-29-27-56-43(52)8-4/h7-8,13-20,30-31,37H,3-6,9-12,21-29H2,1-2H3
InChIKeyOYRSKXFXAWNORH-UHFFFAOYSA-N
XLogP7.27
TPSA183.05 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.95
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

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
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
2-[(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoyl]oxypropyl (E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoate
CID 71260623
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
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
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788
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
(Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid
CID 70596380
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCOC(=O)C(C#N)=Cc1ccc(N(CCCC)CCCC(C#N)CCN(CCCC)c2ccc(C=C(C#N)C(=O)OCCOC(=O)C=C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is OYRSKXFXAWNORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N5O8/c1-5-9-22-49(40-17-13-35(14-18-40)30-38(33-47)44(53)57-28-26-55-42(51)7-3)24-11-12-37(32-46)21-25-50(23-10-6-2)41-19-15-36(16-20-41)31-39(34-48)45(54)58-29-27-56-43(52)8-4/h7-8,13-20,30-31,37H,3-6,9-12,21-29H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 791.95 g/mol, XLogP of 7.27, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123696138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).