[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate

C29H38N2O5 — CID 91234403

IUPAC[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
SMILESCCCCCCOC1CCC(C(=O)Oc2ccc(C=CC(=O)OCc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C29H38N2O5/c1-2-3-4-5-18-34-25-15-10-22(11-16-25)29(33)36-26-13-6-21(7-14-26)8-17-28(32)35-20-23-9-12-24(30)19-27(23)31/h6-9,12-14,17,19,22,25H,2-5,10-11,15-16,18,20,30-31H2,1H3
InChIKeyPSJYRYUBWGVSMC-UHFFFAOYSA-N
MW494.63 g/mol
LogP5.67
Rot. Bonds12

About [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate

[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate (PubChem CID 91234403) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
PubChem CID91234403
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Name[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
SMILESCCCCCCOC1CCC(C(=O)Oc2ccc(C=CC(=O)OCc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C29H38N2O5/c1-2-3-4-5-18-34-25-15-10-22(11-16-25)29(33)36-26-13-6-21(7-14-26)8-17-28(32)35-20-23-9-12-24(30)19-27(23)31/h6-9,12-14,17,19,22,25H,2-5,10-11,15-16,18,20,30-31H2,1H3
InChIKeyPSJYRYUBWGVSMC-UHFFFAOYSA-N
XLogP5.67
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate
CID 91469767
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxycyclohexane-1-carboxylate
CID 91026534
[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate
CID 68612656
[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-[(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-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
(4-hexylcyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611938
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 91549658
(4-but-3-enoxycyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate;(4-pent-4-enoxycyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 161387711
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate?
The IUPAC name of [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate (CID 91234403) is [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate?
The canonical SMILES for [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate is CCCCCCOC1CCC(C(=O)Oc2ccc(C=CC(=O)OCc3ccc(N)cc3N)cc2)CC1.
What is the InChIKey of [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate?
The InChIKey is PSJYRYUBWGVSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-2-3-4-5-18-34-25-15-10-22(11-16-25)29(33)36-26-13-6-21(7-14-26)8-17-28(32)35-20-23-9-12-24(30)19-27(23)31/h6-9,12-14,17,19,22,25H,2-5,10-11,15-16,18,20,30-31H2,1H3.
What are the key properties of [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate?
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate has a molecular weight of 494.63 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91234403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).