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

C27H34N2O5 — CID 68610772

IUPAC[4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCC(C)(C)c3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C27H34N2O5/c1-27(2,23-14-9-20(28)16-24(23)29)17-33-25(30)15-6-18-4-10-22(11-5-18)34-26(31)19-7-12-21(32-3)13-8-19/h4-6,9-11,14-16,19,21H,7-8,12-13,17,28-29H2,1-3H3/b15-6+
InChIKeyPRSRXKZBXIEPKW-GIDUJCDVSA-N
MW466.58 g/mol
LogP4.50
Rot. Bonds8

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

[4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate (PubChem CID 68610772) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is [4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate
PubChem CID68610772
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name[4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCC(C)(C)c3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C27H34N2O5/c1-27(2,23-14-9-20(28)16-24(23)29)17-33-25(30)15-6-18-4-10-22(11-5-18)34-26(31)19-7-12-21(32-3)13-8-19/h4-6,9-11,14-16,19,21H,7-8,12-13,17,28-29H2,1-3H3/b15-6+
InChIKeyPRSRXKZBXIEPKW-GIDUJCDVSA-N
XLogP4.50
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(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-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxycyclohexane-1-carboxylate
CID 91026534
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate
CID 91469767
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 91234403
[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609
[4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68611021
[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-[(E)-3-nitro-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate
CID 129147098
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate
CID 68610491
[4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate
CID 68610492
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate (CID 68610772) is [4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate is COC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCC(C)(C)c3ccc(N)cc3N)cc2)CC1.
What is the InChIKey of [4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate?
The InChIKey is PRSRXKZBXIEPKW-GIDUJCDVSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-27(2,23-14-9-20(28)16-24(23)29)17-33-25(30)15-6-18-4-10-22(11-5-18)34-26(31)19-7-12-21(32-3)13-8-19/h4-6,9-11,14-16,19,21H,7-8,12-13,17,28-29H2,1-3H3/b15-6+.
What are the key properties of [4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate?
[4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 68610772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).