2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile

C70H67FN4O4 — CID 158545036

IUPAC2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile
SMILES[C-]#[N+]/C(C(=O)OCC(CC)CCCC)=C(\c1ccccc1)c1ccc(-c2ccccc2)cc1.[C-]#[N+]/C(C(=O)OCC(CC)CCCC)=C(\c1ccccc1)c1ccc(F)cc1.[C-]#[N+]C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO2.C24H26FNO2.C16H10N2/c1-4-6-13-23(5-2)22-33-30(32)29(31-3)28(26-16-11-8-12-17-26)27-20-18-25(19-21-27)24-14-9-7-10-15-24;1-4-6-10-18(5-2)17-28-24(27)23(26-3)22(19-11-8-7-9-12-19)20-13-15-21(25)16-14-20;1-18-15(12-17)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h7-12,14-21,23H,4-6,13,22H2,1-2H3;7-9,11-16,18H,4-6,10,17H2,1-2H3;2-11H/b29-28+;23-22+;
InChIKeyHOZTXCQNOGYGMQ-AATKSWOHSA-N
MW1047.33 g/mol
LogP17.94
Rot. Bonds21

About 2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile

2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile (PubChem CID 158545036) has the molecular formula C70H67FN4O4 and a molecular weight of 1047.33 g/mol. Its IUPAC name is 2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile.

Molecular Properties

Compound Name2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile
PubChem CID158545036
Molecular FormulaC70H67FN4O4
Molecular Weight1047.33 g/mol
Exact Mass1046.51
IUPAC Name2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile
SMILES[C-]#[N+]/C(C(=O)OCC(CC)CCCC)=C(\c1ccccc1)c1ccc(-c2ccccc2)cc1.[C-]#[N+]/C(C(=O)OCC(CC)CCCC)=C(\c1ccccc1)c1ccc(F)cc1.[C-]#[N+]C(C#N)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO2.C24H26FNO2.C16H10N2/c1-4-6-13-23(5-2)22-33-30(32)29(31-3)28(26-16-11-8-12-17-26)27-20-18-25(19-21-27)24-14-9-7-10-15-24;1-4-6-10-18(5-2)17-28-24(27)23(26-3)22(19-11-8-7-9-12-19)20-13-15-21(25)16-14-20;1-18-15(12-17)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h7-12,14-21,23H,4-6,13,22H2,1-2H3;7-9,11-16,18H,4-6,10,17H2,1-2H3;2-11H/b29-28+;23-22+;
InChIKeyHOZTXCQNOGYGMQ-AATKSWOHSA-N
XLogP17.94
TPSA89.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.33
LogP ≤ 517.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-ethylhexyl 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
decyl 2-isocyano-3,3-diphenylprop-2-enoate;2-ethylhexyl 2-isocyano-3,3-diphenylprop-2-enoate;(E)-4-[4-(hydroxymethyl)phenyl]-3-isocyano-4-(4-methoxyphenyl)but-3-en-2-one;tetrakis(3-isocyano-4,4-diphenylbut-3-en-2-one)
CID 157465340
2-ethylhexyl 4-fluorobenzoate
CID 579252
ethyl 3,3-bis(4-fluorophenyl)-2-isocyanoprop-2-enoate
CID 19983608
decyl 2-isocyano-3,3-diphenylprop-2-enoate;2-ethylhexyl 2-isocyano-3,3-diphenylprop-2-enoate;ethyl 2-isocyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoate;3-isocyano-4,4-bis(4-methoxyphenyl)but-3-en-2-one;tris(3-isocyano-4,4-diphenylbut-3-en-2-one)
CID 158653767
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
2-ethylhexyl 2-cyano-3-cyclohexa-1,5-dien-1-yl-3-phenylprop-2-enoate
CID 91370106
2-ethylhexyl 2-[4-(4-phenylphenyl)benzoyl]benzoate
CID 118478540
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359
2-ethylhexyl prop-2-enoate;2-phenylbenzonitrile
CID 159865523
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
benzoic acid;2-ethylhexyl benzoate
CID 90214866

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile?
The IUPAC name of 2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile (CID 158545036) is 2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile.
What is the SMILES notation for 2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile?
The canonical SMILES for 2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile is [C-]#[N+]/C(C(=O)OCC(CC)CCCC)=C(\c1ccccc1)c1ccc(-c2ccccc2)cc1.[C-]#[N+]/C(C(=O)OCC(CC)CCCC)=C(\c1ccccc1)c1ccc(F)cc1.[C-]#[N+]C(C#N)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile?
The InChIKey is HOZTXCQNOGYGMQ-AATKSWOHSA-N. The full InChI is InChI=1S/C30H31NO2.C24H26FNO2.C16H10N2/c1-4-6-13-23(5-2)22-33-30(32)29(31-3)28(26-16-11-8-12-17-26)27-20-18-25(19-21-27)24-14-9-7-10-15-24;1-4-6-10-18(5-2)17-28-24(27)23(26-3)22(19-11-8-7-9-12-19)20-13-15-21(25)16-14-20;1-18-15(12-17)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h7-12,14-21,23H,4-6,13,22H2,1-2H3;7-9,11-16,18H,4-6,10,17H2,1-2H3;2-11H/b29-28+;23-22+;.
What are the key properties of 2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile?
2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile has a molecular weight of 1047.33 g/mol, XLogP of 17.94, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-3-(4-fluorophenyl)-2-isocyano-3-phenylprop-2-enoate;2-ethylhexyl (E)-2-isocyano-3-phenyl-3-(4-phenylphenyl)prop-2-enoate;2-isocyano-3,3-diphenylprop-2-enenitrile is sourced from PubChem (CID 158545036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).