[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate

C54H64N2O8 — CID 59202604

IUPAC[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCc3cc(N)ccc3-c3ccc(N)cc3COC(=O)/C=C/c3ccc(OC(=O)C4CCC(CCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C54H64N2O8/c1-3-5-7-37-9-19-41(20-10-37)53(59)63-47-25-13-39(14-26-47)17-31-51(57)61-35-43-33-45(55)23-29-49(43)50-30-24-46(56)34-44(50)36-62-52(58)32-18-40-15-27-48(28-16-40)64-54(60)42-21-11-38(12-22-42)8-6-4-2/h13-18,23-34,37-38,41-42H,3-12,19-22,35-36,55-56H2,1-2H3/b31-17+,32-18+
InChIKeyADOQVTSTPWVLCC-LTTYKRRRSA-N
MW869.11 g/mol
LogP11.84
Rot. Bonds19

About [4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate

[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 59202604) has the molecular formula C54H64N2O8 and a molecular weight of 869.11 g/mol. Its IUPAC name is [4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
PubChem CID59202604
Molecular FormulaC54H64N2O8
Molecular Weight869.11 g/mol
Exact Mass868.47
IUPAC Name[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCc3cc(N)ccc3-c3ccc(N)cc3COC(=O)/C=C/c3ccc(OC(=O)C4CCC(CCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C54H64N2O8/c1-3-5-7-37-9-19-41(20-10-37)53(59)63-47-25-13-39(14-26-47)17-31-51(57)61-35-43-33-45(55)23-29-49(43)50-30-24-46(56)34-44(50)36-62-52(58)32-18-40-15-27-48(28-16-40)64-54(60)42-21-11-38(12-22-42)8-6-4-2/h13-18,23-34,37-38,41-42H,3-12,19-22,35-36,55-56H2,1-2H3/b31-17+,32-18+
InChIKeyADOQVTSTPWVLCC-LTTYKRRRSA-N
XLogP11.84
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.11
LogP ≤ 511.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 91234403
[4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68611021
[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]-3,7-dioxonona-1,8-dienyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 172728669
[4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate;[4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-oct-7-enylcyclohexane-1-carboxylate
CID 159230102
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate
CID 91469767
[4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-heptylcyclohexanecarbonyl)oxyphenyl]-4,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 87515710
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 176858001
[4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202602

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate (CID 59202604) is [4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCc3cc(N)ccc3-c3ccc(N)cc3COC(=O)/C=C/c3ccc(OC(=O)C4CCC(CCCC)CC4)cc3)cc2)CC1.
What is the InChIKey of [4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is ADOQVTSTPWVLCC-LTTYKRRRSA-N. The full InChI is InChI=1S/C54H64N2O8/c1-3-5-7-37-9-19-41(20-10-37)53(59)63-47-25-13-39(14-26-47)17-31-51(57)61-35-43-33-45(55)23-29-49(43)50-30-24-46(56)34-44(50)36-62-52(58)32-18-40-15-27-48(28-16-40)64-54(60)42-21-11-38(12-22-42)8-6-4-2/h13-18,23-34,37-38,41-42H,3-12,19-22,35-36,55-56H2,1-2H3/b31-17+,32-18+.
What are the key properties of [4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?
[4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 869.11 g/mol, XLogP of 11.84, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[[5-amino-2-[4-amino-2-[[(E)-3-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 59202604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).