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)

C144H141N7O14 — CID 158653767

IUPACdecyl 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)
SMILES[C-]#[N+]C(C(=O)OCC(CC)CCCC)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(=O)OCC)=C(c1ccc(OC(C)C)cc1)c1ccc(OC(C)C)cc1.[C-]#[N+]C(C(=O)OCCCCCCCCCC)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccc(OC)cc1)c1ccc(OC)cc1.[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.C24H27NO4.C24H27NO2.C19H17NO3.3C17H13NO/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;1-7-27-24(26)23(25-6)22(18-8-12-20(13-9-18)28-16(2)3)19-10-14-21(15-11-19)29-17(4)5;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(21)19(20-2)18(14-5-9-16(22-3)10-6-14)15-7-11-17(23-4)12-8-15;3*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;8-17H,7H2,1-5H3;7-12,14-17,19H,4-6,13,18H2,1-2H3;5-12H,1,3-4H3;3*3-12H,1H3
InChIKeyIBWJHJUFXBUXHC-UHFFFAOYSA-N
MW2193.75 g/mol
LogP34.51
Rot. Bonds43

About 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)

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) (PubChem CID 158653767) has the molecular formula C144H141N7O14 and a molecular weight of 2193.75 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namedecyl 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)
PubChem CID158653767
Molecular FormulaC144H141N7O14
Molecular Weight2193.75 g/mol
Exact Mass2192.05
IUPAC Namedecyl 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)
SMILES[C-]#[N+]C(C(=O)OCC(CC)CCCC)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(=O)OCC)=C(c1ccc(OC(C)C)cc1)c1ccc(OC(C)C)cc1.[C-]#[N+]C(C(=O)OCCCCCCCCCC)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccc(OC)cc1)c1ccc(OC)cc1.[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.C24H27NO4.C24H27NO2.C19H17NO3.3C17H13NO/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;1-7-27-24(26)23(25-6)22(18-8-12-20(13-9-18)28-16(2)3)19-10-14-21(15-11-19)29-17(4)5;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(21)19(20-2)18(14-5-9-16(22-3)10-6-14)15-7-11-17(23-4)12-8-15;3*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;8-17H,7H2,1-5H3;7-12,14-17,19H,4-6,13,18H2,1-2H3;5-12H,1,3-4H3;3*3-12H,1H3
InChIKeyIBWJHJUFXBUXHC-UHFFFAOYSA-N
XLogP34.51
TPSA214.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002193.75
LogP ≤ 534.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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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;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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is [C-]#[N+]C(C(=O)OCC(CC)CCCC)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(=O)OCC)=C(c1ccc(OC(C)C)cc1)c1ccc(OC(C)C)cc1.[C-]#[N+]C(C(=O)OCCCCCCCCCC)=C(c1ccccc1)c1ccccc1.[C-]#[N+]C(C(C)=O)=C(c1ccc(OC)cc1)c1ccc(OC)cc1.[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;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)?
The InChIKey is IBWJHJUFXBUXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2.C24H27NO4.C24H27NO2.C19H17NO3.3C17H13NO/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;1-7-27-24(26)23(25-6)22(18-8-12-20(13-9-18)28-16(2)3)19-10-14-21(15-11-19)29-17(4)5;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(21)19(20-2)18(14-5-9-16(22-3)10-6-14)15-7-11-17(23-4)12-8-15;3*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;8-17H,7H2,1-5H3;7-12,14-17,19H,4-6,13,18H2,1-2H3;5-12H,1,3-4H3;3*3-12H,1H3.
What are the key properties of 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)?
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) has a molecular weight of 2193.75 g/mol, XLogP of 34.51, 43 rotatable bonds, 0 hydrogen bond donors, and 14 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;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) is sourced from PubChem (CID 158653767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).