tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone

C77H103N7O21 — CID 159994114

IUPACtert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone
SMILESCOc1cccc(O)c1C(=O)/C=C/N(C)C.COc1cccc(O)c1C(C)=O.COc1cccc(OCCCNC(=O)OC(C)(C)C)c1-c1ccno1.COc1cccc(OCCCNC(=O)OC(C)(C)C)c1C(=O)/C=C/N(C)C.COc1cccc(OCCCNC(=O)OC(C)(C)C)c1C(=O)CC#N
InChIInChI=1S/C20H30N2O5.2C18H24N2O5.C12H15NO3.C9H10O3/c1-20(2,3)27-19(24)21-12-8-14-26-17-10-7-9-16(25-6)18(17)15(23)11-13-22(4)5;1-18(2,3)24-17(21)19-10-6-12-23-14-8-5-7-13(22-4)16(14)15-9-11-20-25-15;1-18(2,3)25-17(22)20-11-6-12-24-15-8-5-7-14(23-4)16(15)13(21)9-10-19;1-13(2)8-7-10(15)12-9(14)5-4-6-11(12)16-3;1-6(10)9-7(11)4-3-5-8(9)12-2/h7,9-11,13H,8,12,14H2,1-6H3,(H,21,24);5,7-9,11H,6,10,12H2,1-4H3,(H,19,21);5,7-8H,6,9,11-12H2,1-4H3,(H,20,22);4-8,14H,1-3H3;3-5,11H,1-2H3/b13-11+;;;8-7+;
InChIKeyOHICJRPARPKBLU-QABIQAQYSA-N
MW1462.70 g/mol
LogP13.24
Rot. Bonds30

About tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone

tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone (PubChem CID 159994114) has the molecular formula C77H103N7O21 and a molecular weight of 1462.70 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone
PubChem CID159994114
Molecular FormulaC77H103N7O21
Molecular Weight1462.70 g/mol
Exact Mass1461.72
IUPAC Nametert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone
SMILESCOc1cccc(O)c1C(=O)/C=C/N(C)C.COc1cccc(O)c1C(C)=O.COc1cccc(OCCCNC(=O)OC(C)(C)C)c1-c1ccno1.COc1cccc(OCCCNC(=O)OC(C)(C)C)c1C(=O)/C=C/N(C)C.COc1cccc(OCCCNC(=O)OC(C)(C)C)c1C(=O)CC#N
InChIInChI=1S/C20H30N2O5.2C18H24N2O5.C12H15NO3.C9H10O3/c1-20(2,3)27-19(24)21-12-8-14-26-17-10-7-9-16(25-6)18(17)15(23)11-13-22(4)5;1-18(2,3)24-17(21)19-10-6-12-23-14-8-5-7-13(22-4)16(14)15-9-11-20-25-15;1-18(2,3)25-17(22)20-11-6-12-24-15-8-5-7-14(23-4)16(15)13(21)9-10-19;1-13(2)8-7-10(15)12-9(14)5-4-6-11(12)16-3;1-6(10)9-7(11)4-3-5-8(9)12-2/h7,9-11,13H,8,12,14H2,1-6H3,(H,21,24);5,7-9,11H,6,10,12H2,1-4H3,(H,19,21);5,7-8H,6,9,11-12H2,1-4H3,(H,20,22);4-8,14H,1-3H3;3-5,11H,1-2H3/b13-11+;;;8-7+;
InChIKeyOHICJRPARPKBLU-QABIQAQYSA-N
XLogP13.24
TPSA353.87 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.70
LogP ≤ 513.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone?
The IUPAC name of tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone (CID 159994114) is tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone.
What is the SMILES notation for tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone?
The canonical SMILES for tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone is COc1cccc(O)c1C(=O)/C=C/N(C)C.COc1cccc(O)c1C(C)=O.COc1cccc(OCCCNC(=O)OC(C)(C)C)c1-c1ccno1.COc1cccc(OCCCNC(=O)OC(C)(C)C)c1C(=O)/C=C/N(C)C.COc1cccc(OCCCNC(=O)OC(C)(C)C)c1C(=O)CC#N.
What is the InChIKey of tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone?
The InChIKey is OHICJRPARPKBLU-QABIQAQYSA-N. The full InChI is InChI=1S/C20H30N2O5.2C18H24N2O5.C12H15NO3.C9H10O3/c1-20(2,3)27-19(24)21-12-8-14-26-17-10-7-9-16(25-6)18(17)15(23)11-13-22(4)5;1-18(2,3)24-17(21)19-10-6-12-23-14-8-5-7-13(22-4)16(14)15-9-11-20-25-15;1-18(2,3)25-17(22)20-11-6-12-24-15-8-5-7-14(23-4)16(15)13(21)9-10-19;1-13(2)8-7-10(15)12-9(14)5-4-6-11(12)16-3;1-6(10)9-7(11)4-3-5-8(9)12-2/h7,9-11,13H,8,12,14H2,1-6H3,(H,21,24);5,7-9,11H,6,10,12H2,1-4H3,(H,19,21);5,7-8H,6,9,11-12H2,1-4H3,(H,20,22);4-8,14H,1-3H3;3-5,11H,1-2H3/b13-11+;;;8-7+;.
What are the key properties of tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone?
tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone has a molecular weight of 1462.70 g/mol, XLogP of 13.24, 30 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(2-cyanoacetyl)-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[2-[(E)-3-(dimethylamino)prop-2-enoyl]-3-methoxyphenoxy]propyl]carbamate;tert-butyl N-[3-[3-methoxy-2-(1,2-oxazol-5-yl)phenoxy]propyl]carbamate;(E)-3-(dimethylamino)-1-(2-hydroxy-6-methoxyphenyl)prop-2-en-1-one;1-(2-hydroxy-6-methoxyphenyl)ethanone is sourced from PubChem (CID 159994114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).