[4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate

C27H32N2O4 — CID 68611021

IUPAC[4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
SMILESC=CCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCc3cc(N)ccc3N)cc2)CC1
InChIInChI=1S/C27H32N2O4/c1-2-3-4-19-5-10-21(11-6-19)27(31)33-24-13-7-20(8-14-24)9-16-26(30)32-18-22-17-23(28)12-15-25(22)29/h2,7-9,12-17,19,21H,1,3-6,10-11,18,28-29H2/b16-9+
InChIKeyQCWRHMBEWUTCAA-CXUHLZMHSA-N
MW448.56 g/mol
LogP5.29
Rot. Bonds9

About [4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate

[4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate (PubChem CID 68611021) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is [4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
PubChem CID68611021
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name[4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
SMILESC=CCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCc3cc(N)ccc3N)cc2)CC1
InChIInChI=1S/C27H32N2O4/c1-2-3-4-19-5-10-21(11-6-19)27(31)33-24-13-7-20(8-14-24)9-16-26(30)32-18-22-17-23(28)12-15-25(22)29/h2,7-9,12-17,19,21H,1,3-6,10-11,18,28-29H2/b16-9+
InChIKeyQCWRHMBEWUTCAA-CXUHLZMHSA-N
XLogP5.29
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68613127
[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-[[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-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609
[4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate
CID 91248860
[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-propoxycyclohexane-1-carboxylate
CID 91469767
3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
CID 68611135
(E)-3-[4-(4-oct-7-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
CID 68612414
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 91234403
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxycyclohexane-1-carboxylate
CID 91026534

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate (CID 68611021) is [4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate is C=CCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCc3cc(N)ccc3N)cc2)CC1.
What is the InChIKey of [4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate?
The InChIKey is QCWRHMBEWUTCAA-CXUHLZMHSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-2-3-4-19-5-10-21(11-6-19)27(31)33-24-13-7-20(8-14-24)9-16-26(30)32-18-22-17-23(28)12-15-25(22)29/h2,7-9,12-17,19,21H,1,3-6,10-11,18,28-29H2/b16-9+.
What are the key properties of [4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate?
[4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 68611021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).