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

C26H32N2O5 — CID 91469767

IUPAC[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate
SMILESCCCOC1CCC(C(=O)Oc2ccc(C=CC(=O)OCc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C26H32N2O5/c1-2-15-31-22-12-7-19(8-13-22)26(30)33-23-10-3-18(4-11-23)5-14-25(29)32-17-20-6-9-21(27)16-24(20)28/h3-6,9-11,14,16,19,22H,2,7-8,12-13,15,17,27-28H2,1H3
InChIKeyXPRYWVUDJNKHEM-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.50
Rot. Bonds9

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

[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate (PubChem CID 91469767) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate
PubChem CID91469767
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate
SMILESCCCOC1CCC(C(=O)Oc2ccc(C=CC(=O)OCc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C26H32N2O5/c1-2-15-31-22-12-7-19(8-13-22)26(30)33-23-10-3-18(4-11-23)5-14-25(29)32-17-20-6-9-21(27)16-24(20)28/h3-6,9-11,14,16,19,22H,2,7-8,12-13,15,17,27-28H2,1H3
InChIKeyXPRYWVUDJNKHEM-UHFFFAOYSA-N
XLogP4.50
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
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-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 91234403
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxycyclohexane-1-carboxylate
CID 91026534
[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-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609
[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-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68611021
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate
CID 68612656
[4-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate
CID 68610772
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate
CID 77389674
[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-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate?
The IUPAC name of [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate (CID 91469767) is [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate?
The canonical SMILES for [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate is CCCOC1CCC(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-propoxycyclohexane-1-carboxylate?
The InChIKey is XPRYWVUDJNKHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-2-15-31-22-12-7-19(8-13-22)26(30)33-23-10-3-18(4-11-23)5-14-25(29)32-17-20-6-9-21(27)16-24(20)28/h3-6,9-11,14,16,19,22H,2,7-8,12-13,15,17,27-28H2,1H3.
What are the key properties of [4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate?
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 4.50, 9 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-propoxycyclohexane-1-carboxylate is sourced from PubChem (CID 91469767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).