1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one

C57H60FN3O12 — CID 134378138

IUPAC1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one
SMILESCOc1cc(/C=C\c2ccc(OC)c(OC)c2NCC(C)C(=O)c2cccc(COc3cc(/C=C\c4ccc(OC)c(OC)c4N/C=C\C(=O)c4ccc(F)cc4)cc(OC)c3OC)c2N)cc(OC)c1OC
InChIInChI=1S/C57H60FN3O12/c1-34(32-61-52-39(21-25-45(65-3)57(52)72-10)17-14-35-28-46(66-4)54(69-7)47(29-35)67-5)53(63)42-13-11-12-40(50(42)59)33-73-49-31-36(30-48(68-6)55(49)70-8)15-16-38-20-24-44(64-2)56(71-9)51(38)60-27-26-43(62)37-18-22-41(58)23-19-37/h11-31,34,60-61H,32-33,59H2,1-10H3/b16-15-,17-14-,27-26-
InChIKeyYPCDLAURNXPUAJ-ANVYYJEJSA-N
MW998.11 g/mol
LogP11.14
Rot. Bonds25

About 1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one

1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one (PubChem CID 134378138) has the molecular formula C57H60FN3O12 and a molecular weight of 998.11 g/mol. Its IUPAC name is 1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one
PubChem CID134378138
Molecular FormulaC57H60FN3O12
Molecular Weight998.11 g/mol
Exact Mass997.42
IUPAC Name1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one
SMILESCOc1cc(/C=C\c2ccc(OC)c(OC)c2NCC(C)C(=O)c2cccc(COc3cc(/C=C\c4ccc(OC)c(OC)c4N/C=C\C(=O)c4ccc(F)cc4)cc(OC)c3OC)c2N)cc(OC)c1OC
InChIInChI=1S/C57H60FN3O12/c1-34(32-61-52-39(21-25-45(65-3)57(52)72-10)17-14-35-28-46(66-4)54(69-7)47(29-35)67-5)53(63)42-13-11-12-40(50(42)59)33-73-49-31-36(30-48(68-6)55(49)70-8)15-16-38-20-24-44(64-2)56(71-9)51(38)60-27-26-43(62)37-18-22-41(58)23-19-37/h11-31,34,60-61H,32-33,59H2,1-10H3/b16-15-,17-14-,27-26-
InChIKeyYPCDLAURNXPUAJ-ANVYYJEJSA-N
XLogP11.14
TPSA176.52 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.11
LogP ≤ 511.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one?
The IUPAC name of 1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one (CID 134378138) is 1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one is COc1cc(/C=C\c2ccc(OC)c(OC)c2NCC(C)C(=O)c2cccc(COc3cc(/C=C\c4ccc(OC)c(OC)c4N/C=C\C(=O)c4ccc(F)cc4)cc(OC)c3OC)c2N)cc(OC)c1OC.
What is the InChIKey of 1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one?
The InChIKey is YPCDLAURNXPUAJ-ANVYYJEJSA-N. The full InChI is InChI=1S/C57H60FN3O12/c1-34(32-61-52-39(21-25-45(65-3)57(52)72-10)17-14-35-28-46(66-4)54(69-7)47(29-35)67-5)53(63)42-13-11-12-40(50(42)59)33-73-49-31-36(30-48(68-6)55(49)70-8)15-16-38-20-24-44(64-2)56(71-9)51(38)60-27-26-43(62)37-18-22-41(58)23-19-37/h11-31,34,60-61H,32-33,59H2,1-10H3/b16-15-,17-14-,27-26-.
What are the key properties of 1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one?
1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one has a molecular weight of 998.11 g/mol, XLogP of 11.14, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[[5-[(Z)-2-[2-[[(Z)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]-3,4-dimethoxyphenyl]ethenyl]-2,3-dimethoxyphenoxy]methyl]phenyl]-3-[2,3-dimethoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-2-methylpropan-1-one is sourced from PubChem (CID 134378138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).