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)

C137H127N7O11 — CID 157465340

IUPACdecyl 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)
SMILES[C-]#[N+]/C(C(C)=O)=C(\c1ccc(CO)cc1)c1ccc(OC)cc1.[C-]#[N+]C(C(=O)OCC(CC)CCCC)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(=O)OCCCCCCCCCC)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31NO2.C24H27NO2.C19H17NO3.4C17H13NO/c1-3-4-5-6-7-8-9-16-21-29-26(28)25(27-2)24(22-17-12-10-13-18-22)23-19-14-11-15-20-23;1-4-6-13-19(5-2)18-27-24(26)23(25-3)22(20-14-9-7-10-15-20)21-16-11-8-12-17-21;1-13(22)19(20-2)18(15-6-4-14(12-21)5-7-15)16-8-10-17(23-3)11-9-16;4*1-13(19)17(18-2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h10-15,17-20H,3-9,16,21H2,1H3;7-12,14-17,19H,4-6,13,18H2,1-2H3;4-11,21H,12H2,1,3H3;4*3-12H,1H3/b;;19-18+;;;;
InChIKeyBUKGDQFWZJTISA-KRAHLTPSSA-N
MW2047.56 g/mol
LogP32.45
Rot. Bonds38

About 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)

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) (PubChem CID 157465340) has the molecular formula C137H127N7O11 and a molecular weight of 2047.56 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namedecyl 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)
PubChem CID157465340
Molecular FormulaC137H127N7O11
Molecular Weight2047.56 g/mol
Exact Mass2045.96
IUPAC Namedecyl 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)
SMILES[C-]#[N+]/C(C(C)=O)=C(\c1ccc(CO)cc1)c1ccc(OC)cc1.[C-]#[N+]C(C(=O)OCC(CC)CCCC)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(=O)OCCCCCCCCCC)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31NO2.C24H27NO2.C19H17NO3.4C17H13NO/c1-3-4-5-6-7-8-9-16-21-29-26(28)25(27-2)24(22-17-12-10-13-18-22)23-19-14-11-15-20-23;1-4-6-13-19(5-2)18-27-24(26)23(25-3)22(20-14-9-7-10-15-20)21-16-11-8-12-17-21;1-13(22)19(20-2)18(15-6-4-14(12-21)5-7-15)16-8-10-17(23-3)11-9-16;4*1-13(19)17(18-2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h10-15,17-20H,3-9,16,21H2,1H3;7-12,14-17,19H,4-6,13,18H2,1-2H3;4-11,21H,12H2,1,3H3;4*3-12H,1H3/b;;19-18+;;;;
InChIKeyBUKGDQFWZJTISA-KRAHLTPSSA-N
XLogP32.45
TPSA197.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002047.56
LogP ≤ 532.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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) with MolForge

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Related Compounds

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 2-cyano-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 66661267
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
2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 67109876
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
2-ethylhexyl 3-(4-methoxyphenyl)-2-methylpropanoate
CID 163607999
2-ethoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
CID 174862857
2-ethylhexyl (Z)-3-[4-(2-bromoethoxy)phenyl]-2-cyano-3-phenylprop-2-enoate
CID 134497655
5-ethyl-2-methoxy-3-phenylnon-2-enoic acid;octyl 3-(4-methoxyphenyl)prop-2-enoate
CID 66716155
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-ethylhexyl 2,3-dimethoxy-3-phenylprop-2-enoate
CID 175186359

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is [C-]#[N+]/C(C(C)=O)=C(\c1ccc(CO)cc1)c1ccc(OC)cc1.[C-]#[N+]C(C(=O)OCC(CC)CCCC)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(=O)OCCCCCCCCCC)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 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)?
The InChIKey is BUKGDQFWZJTISA-KRAHLTPSSA-N. The full InChI is InChI=1S/C26H31NO2.C24H27NO2.C19H17NO3.4C17H13NO/c1-3-4-5-6-7-8-9-16-21-29-26(28)25(27-2)24(22-17-12-10-13-18-22)23-19-14-11-15-20-23;1-4-6-13-19(5-2)18-27-24(26)23(25-3)22(20-14-9-7-10-15-20)21-16-11-8-12-17-21;1-13(22)19(20-2)18(15-6-4-14(12-21)5-7-15)16-8-10-17(23-3)11-9-16;4*1-13(19)17(18-2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h10-15,17-20H,3-9,16,21H2,1H3;7-12,14-17,19H,4-6,13,18H2,1-2H3;4-11,21H,12H2,1,3H3;4*3-12H,1H3/b;;19-18+;;;;.
What are the key properties of 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)?
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) has a molecular weight of 2047.56 g/mol, XLogP of 32.45, 38 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 157465340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).