[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate

C28H36N2O4 — CID 59202609

IUPAC[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCCc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C28H36N2O4/c1-2-3-4-20-5-10-23(11-6-20)28(32)34-25-14-7-21(8-15-25)9-16-27(31)33-18-17-22-12-13-24(29)19-26(22)30/h7-9,12-16,19-20,23H,2-6,10-11,17-18,29-30H2,1H3/b16-9+
InChIKeyOQMJKOYEBKHDAZ-CXUHLZMHSA-N
MW464.61 g/mol
LogP5.55
Rot. Bonds10

About [4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate

[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 59202609) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is [4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
PubChem CID59202609
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCCc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C28H36N2O4/c1-2-3-4-20-5-10-23(11-6-20)28(32)34-25-14-7-21(8-15-25)9-16-27(31)33-18-17-22-12-13-24(29)19-26(22)30/h7-9,12-16,19-20,23H,2-6,10-11,17-18,29-30H2,1H3/b16-9+
InChIKeyOQMJKOYEBKHDAZ-CXUHLZMHSA-N
XLogP5.55
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxycyclohexane-1-carboxylate
CID 91026534
[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
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[4-[(E)-3-[2-(2,4-dinitrophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202602
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 91234403
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate
CID 91469767
[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
3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid
CID 91068956
[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-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68611021
[4-[(E)-3-oxo-3-propoxyprop-1-enyl]phenyl] 4-prop-2-enylcyclohexane-1-carboxylate
CID 173096976

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate (CID 59202609) is [4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCCc3ccc(N)cc3N)cc2)CC1.
What is the InChIKey of [4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is OQMJKOYEBKHDAZ-CXUHLZMHSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-2-3-4-20-5-10-23(11-6-20)28(32)34-25-14-7-21(8-15-25)9-16-27(31)33-18-17-22-12-13-24(29)19-26(22)30/h7-9,12-16,19-20,23H,2-6,10-11,17-18,29-30H2,1H3/b16-9+.
What are the key properties of [4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate?
[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 464.61 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 59202609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).