(4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate

C24H28N2O4 — CID 68610661

IUPAC(4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
SMILESCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C24H28N2O4/c1-16-2-9-22(10-3-16)30-24(28)19-7-4-17(5-8-19)6-11-23(27)29-15-18-12-20(25)14-21(26)13-18/h4-8,11-14,16,22H,2-3,9-10,15,25-26H2,1H3/b11-6+
InChIKeyGTJVHSDTBISINI-IZZDOVSWSA-N
MW408.50 g/mol
LogP4.34
Rot. Bonds6

About (4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate

(4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 68610661) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID68610661
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
SMILESCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C24H28N2O4/c1-16-2-9-22(10-3-16)30-24(28)19-7-4-17(5-8-19)6-11-23(27)29-15-18-12-20(25)14-21(26)13-18/h4-8,11-14,16,22H,2-3,9-10,15,25-26H2,1H3/b11-6+
InChIKeyGTJVHSDTBISINI-IZZDOVSWSA-N
XLogP4.34
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.34
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'}

Analyze (4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611043
(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91347385
(4-propylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 91118983
(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610515
(4-butylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate;(4-propylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 158274137
(4-hexylcyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611938
(4-methylcyclohexyl) 3,5-diaminobenzoate
CID 61309628
(4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 90694792
(4-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 68610746
(4-pentoxycyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate
CID 68613237
[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(3,5-diaminophenyl)hexoxy]-3-oxoprop-1-enyl]benzoate
CID 90896056
(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

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of (4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate (CID 68610661) is (4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for (4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for (4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate is CC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)cc(N)c3)cc2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is GTJVHSDTBISINI-IZZDOVSWSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-16-2-9-22(10-3-16)30-24(28)19-7-4-17(5-8-19)6-11-23(27)29-15-18-12-20(25)14-21(26)13-18/h4-8,11-14,16,22H,2-3,9-10,15,25-26H2,1H3/b11-6+.
What are the key properties of (4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate?
(4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 408.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 68610661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).