[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

C42H51NO11 — CID 145284048

IUPAC[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
SMILES[H]/N=C/c1cc(OC(=O)/C=C/C2=CC=C(OC(C)(C)C)CC2)ccc1OC(=O)/C=C/C1=CC=C(OCC(COCCCCOC(=O)CC)OC(=O)C=C)CC1
InChIInChI=1S/C42H51NO11/c1-6-38(44)49-25-9-8-24-48-28-36(52-39(45)7-2)29-50-33-16-10-30(11-17-33)15-23-41(47)53-37-21-20-35(26-32(37)27-43)51-40(46)22-14-31-12-18-34(19-13-31)54-42(3,4)5/h7,10,12,14-16,18,20-23,26-27,36,43H,2,6,8-9,11,13,17,19,24-25,28-29H2,1,3-5H3/b22-14+,23-15+,43-27+
InChIKeyMNTZXRQUKCIQKO-PUTJPWEASA-N
MW745.87 g/mol
LogP7.50
Rot. Bonds21

About [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

[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 (PubChem CID 145284048) has the molecular formula C42H51NO11 and a molecular weight of 745.87 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID145284048
Molecular FormulaC42H51NO11
Molecular Weight745.87 g/mol
Exact Mass745.35
IUPAC Name[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
SMILES[H]/N=C/c1cc(OC(=O)/C=C/C2=CC=C(OC(C)(C)C)CC2)ccc1OC(=O)/C=C/C1=CC=C(OCC(COCCCCOC(=O)CC)OC(=O)C=C)CC1
InChIInChI=1S/C42H51NO11/c1-6-38(44)49-25-9-8-24-48-28-36(52-39(45)7-2)29-50-33-16-10-30(11-17-33)15-23-41(47)53-37-21-20-35(26-32(37)27-43)51-40(46)22-14-31-12-18-34(19-13-31)54-42(3,4)5/h7,10,12,14-16,18,20-23,26-27,36,43H,2,6,8-9,11,13,17,19,24-25,28-29H2,1,3-5H3/b22-14+,23-15+,43-27+
InChIKeyMNTZXRQUKCIQKO-PUTJPWEASA-N
XLogP7.50
TPSA156.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.87
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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

[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
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
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
[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
1-O-(4-methoxyphenyl) 4-O-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 122417154
4-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352
[3-methanimidoyl-4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 130417233
[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
CID 167166410
[4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate
CID 142383926
cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal
CID 145312750
6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 142364145
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate
CID 153435634

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C/c1cc(OC(=O)/C=C/C2=CC=C(OC(C)(C)C)CC2)ccc1OC(=O)/C=C/C1=CC=C(OCC(COCCCCOC(=O)CC)OC(=O)C=C)CC1.
What is the InChIKey of [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?
The InChIKey is MNTZXRQUKCIQKO-PUTJPWEASA-N. The full InChI is InChI=1S/C42H51NO11/c1-6-38(44)49-25-9-8-24-48-28-36(52-39(45)7-2)29-50-33-16-10-30(11-17-33)15-23-41(47)53-37-21-20-35(26-32(37)27-43)51-40(46)22-14-31-12-18-34(19-13-31)54-42(3,4)5/h7,10,12,14-16,18,20-23,26-27,36,43H,2,6,8-9,11,13,17,19,24-25,28-29H2,1,3-5H3/b22-14+,23-15+,43-27+.
What are the key properties of [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?
[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 has a molecular weight of 745.87 g/mol, XLogP of 7.50, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 145284048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).