[3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate

C48H53NO13 — CID 134201114

IUPAC[3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate
SMILES[H]/N=C/c1cc(OC(=O)/C=C/c2ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)cc2)ccc1OC(=O)/C=C/c1ccc(OCC(COCCCCOC(=O)C=C)OC(=O)C=C)cc1
InChIInChI=1S/C48H53NO13/c1-8-42(50)56-28-12-11-27-55-31-40(59-43(51)9-2)32-57-37-19-13-34(14-20-37)18-26-46(54)60-41-24-23-39(29-36(41)30-49)58-45(53)25-17-35-15-21-38(22-16-35)61-47(4,5)33-48(6,7)62-44(52)10-3/h8-10,13-26,29-30,40,49H,1-3,11-12,27-28,31-33H2,4-7H3/b25-17+,26-18+,49-30+
InChIKeyFJIUNUNNNGBPNX-IVAZDSMVSA-N
MW851.95 g/mol
LogP7.98
Rot. Bonds26

About [3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate

[3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate (PubChem CID 134201114) has the molecular formula C48H53NO13 and a molecular weight of 851.95 g/mol. Its IUPAC name is [3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate
PubChem CID134201114
Molecular FormulaC48H53NO13
Molecular Weight851.95 g/mol
Exact Mass851.35
IUPAC Name[3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate
SMILES[H]/N=C/c1cc(OC(=O)/C=C/c2ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)cc2)ccc1OC(=O)/C=C/c1ccc(OCC(COCCCCOC(=O)C=C)OC(=O)C=C)cc1
InChIInChI=1S/C48H53NO13/c1-8-42(50)56-28-12-11-27-55-31-40(59-43(51)9-2)32-57-37-19-13-34(14-20-37)18-26-46(54)60-41-24-23-39(29-36(41)30-49)58-45(53)25-17-35-15-21-38(22-16-35)61-47(4,5)33-48(6,7)62-44(52)10-3/h8-10,13-26,29-30,40,49H,1-3,11-12,27-28,31-33H2,4-7H3/b25-17+,26-18+,49-30+
InChIKeyFJIUNUNNNGBPNX-IVAZDSMVSA-N
XLogP7.98
TPSA183.04 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.95
LogP ≤ 57.98
H-Bond Donors ≤ 51
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
CID 145121847
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
[3-methanimidoyl-4-[(E)-3-[4-[3-(4-propanoyloxybutoxy)-2-prop-2-enoyloxypropoxy]cyclohexa-1,3-dien-1-yl]prop-2-enoyl]oxyphenyl] (E)-3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-dien-1-yl]prop-2-enoate
CID 145284048
4-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352
1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 122417154
cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal
CID 145312750
4-O-[2-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134189524
[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoyl]oxyphenyl] 4-[(E)-3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxoprop-1-enyl]benzoate;1-O-[2-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethyl] 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate;[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoate
CID 172953220
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
[3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 130417233
[2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444516

Frequently Asked Questions

What is the IUPAC name of [3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate?
The IUPAC name of [3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate (CID 134201114) is [3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate.
What is the SMILES notation for [3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate?
The canonical SMILES for [3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate is [H]/N=C/c1cc(OC(=O)/C=C/c2ccc(OC(C)(C)CC(C)(C)OC(=O)C=C)cc2)ccc1OC(=O)/C=C/c1ccc(OCC(COCCCCOC(=O)C=C)OC(=O)C=C)cc1.
What is the InChIKey of [3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate?
The InChIKey is FJIUNUNNNGBPNX-IVAZDSMVSA-N. The full InChI is InChI=1S/C48H53NO13/c1-8-42(50)56-28-12-11-27-55-31-40(59-43(51)9-2)32-57-37-19-13-34(14-20-37)18-26-46(54)60-41-24-23-39(29-36(41)30-49)58-45(53)25-17-35-15-21-38(22-16-35)61-47(4,5)33-48(6,7)62-44(52)10-3/h8-10,13-26,29-30,40,49H,1-3,11-12,27-28,31-33H2,4-7H3/b25-17+,26-18+,49-30+.
What are the key properties of [3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate?
[3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate has a molecular weight of 851.95 g/mol, XLogP of 7.98, 26 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate is sourced from PubChem (CID 134201114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).