(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

C53H66N4O8 — CID 158274137

IUPAC(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
SMILESCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)ccc3N)cc2)CC1.CCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)ccc3N)cc2)CC1
InChIInChI=1S/C27H34N2O4.C26H32N2O4/c1-2-3-4-19-7-13-24(14-8-19)33-27(31)21-10-5-20(6-11-21)9-16-26(30)32-18-22-17-23(28)12-15-25(22)29;1-2-3-18-6-12-23(13-7-18)32-26(30)20-9-4-19(5-10-20)8-15-25(29)31-17-21-16-22(27)11-14-24(21)28/h5-6,9-12,15-17,19,24H,2-4,7-8,13-14,18,28-29H2,1H3;4-5,8-11,14-16,18,23H,2-3,6-7,12-13,17,27-28H2,1H3/b16-9+;15-8+
InChIKeyGJKAOYIGLBPBQY-CVTCPBELSA-N
MW887.13 g/mol
LogP10.64
Rot. Bonds17

About (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

(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 (PubChem CID 158274137) has the molecular formula C53H66N4O8 and a molecular weight of 887.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158274137
Molecular FormulaC53H66N4O8
Molecular Weight887.13 g/mol
Exact Mass886.49
IUPAC Name(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
SMILESCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)ccc3N)cc2)CC1.CCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)ccc3N)cc2)CC1
InChIInChI=1S/C27H34N2O4.C26H32N2O4/c1-2-3-4-19-7-13-24(14-8-19)33-27(31)21-10-5-20(6-11-21)9-16-26(30)32-18-22-17-23(28)12-15-25(22)29;1-2-3-18-6-12-23(13-7-18)32-26(30)20-9-4-19(5-10-20)8-15-25(29)31-17-21-16-22(27)11-14-24(21)28/h5-6,9-12,15-17,19,24H,2-4,7-8,13-14,18,28-29H2,1H3;4-5,8-11,14-16,18,23H,2-3,6-7,12-13,17,27-28H2,1H3/b16-9+;15-8+
InChIKeyGJKAOYIGLBPBQY-CVTCPBELSA-N
XLogP10.64
TPSA209.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.13
LogP ≤ 510.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610515
(4-hexylcyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611938
(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-heptylcyclohexyl) 4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 68610746
(4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611043
(4-octylcyclohexyl) 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-9-[4-(4-octylcyclohexyl)oxycarbonylphenyl]-3,7-dioxonona-1,8-dienyl]benzoate
CID 87514984
[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91095480
[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-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610661
(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-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91586683

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)ccc3N)cc2)CC1.CCCCC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3cc(N)ccc3N)cc2)CC1.
What is the InChIKey of (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?
The InChIKey is GJKAOYIGLBPBQY-CVTCPBELSA-N. The full InChI is InChI=1S/C27H34N2O4.C26H32N2O4/c1-2-3-4-19-7-13-24(14-8-19)33-27(31)21-10-5-20(6-11-21)9-16-26(30)32-18-22-17-23(28)12-15-25(22)29;1-2-3-18-6-12-23(13-7-18)32-26(30)20-9-4-19(5-10-20)8-15-25(29)31-17-21-16-22(27)11-14-24(21)28/h5-6,9-12,15-17,19,24H,2-4,7-8,13-14,18,28-29H2,1H3;4-5,8-11,14-16,18,23H,2-3,6-7,12-13,17,27-28H2,1H3/b16-9+;15-8+.
What are the key properties of (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?
(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 has a molecular weight of 887.13 g/mol, XLogP of 10.64, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158274137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).