(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

C55H66N4O10 — CID 161387711

IUPAC(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
SMILESC=CCCCOC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3ccc(N)cc3N)cc2)CC1.C=CCCOC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C28H34N2O5.C27H32N2O5/c1-2-3-4-17-33-24-12-14-25(15-13-24)35-28(32)21-8-5-20(6-9-21)7-16-27(31)34-19-22-10-11-23(29)18-26(22)30;1-2-3-16-32-23-11-13-24(14-12-23)34-27(31)20-7-4-19(5-8-20)6-15-26(30)33-18-21-9-10-22(28)17-25(21)29/h2,5-11,16,18,24-25H,1,3-4,12-15,17,19,29-30H2;2,4-10,15,17,23-24H,1,3,11-14,16,18,28-29H2/b16-7+;15-6+
InChIKeyVSONRKUMGNXVKL-RWFHPNBASA-N
MW943.15 g/mol
LogP9.73
Rot. Bonds21

About (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

(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 (PubChem CID 161387711) has the molecular formula C55H66N4O10 and a molecular weight of 943.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161387711
Molecular FormulaC55H66N4O10
Molecular Weight943.15 g/mol
Exact Mass942.48
IUPAC Name(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
SMILESC=CCCCOC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3ccc(N)cc3N)cc2)CC1.C=CCCOC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C28H34N2O5.C27H32N2O5/c1-2-3-4-17-33-24-12-14-25(15-13-24)35-28(32)21-8-5-20(6-9-21)7-16-27(31)34-19-22-10-11-23(29)18-26(22)30;1-2-3-16-32-23-11-13-24(14-12-23)34-27(31)20-7-4-19(5-8-20)6-15-26(30)33-18-21-9-10-22(28)17-25(21)29/h2,5-11,16,18,24-25H,1,3-4,12-15,17,19,29-30H2;2,4-10,15,17,23-24H,1,3,11-14,16,18,28-29H2/b16-7+;15-6+
InChIKeyVSONRKUMGNXVKL-RWFHPNBASA-N
XLogP9.73
TPSA227.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.15
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4-hex-5-enoxycyclohexyl) 4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 68612868
(4-hexylcyclohexyl) 4-[(E)-3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611938
(4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611043
(4-hexylcyclohexyl) 4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610515
[4-(trifluoromethyl)cyclohexyl] 4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91586683
(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-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 91234403
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate
CID 91469767
[4-(2,2,2-trifluoroethoxy)cyclohexyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91095480
[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
(E)-3-[4-(4-prop-2-enoxycyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
CID 68611169
(4-methylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68610661

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCCCOC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3ccc(N)cc3N)cc2)CC1.C=CCCOC1CCC(OC(=O)c2ccc(/C=C/C(=O)OCc3ccc(N)cc3N)cc2)CC1.
What is the InChIKey of (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?
The InChIKey is VSONRKUMGNXVKL-RWFHPNBASA-N. The full InChI is InChI=1S/C28H34N2O5.C27H32N2O5/c1-2-3-4-17-33-24-12-14-25(15-13-24)35-28(32)21-8-5-20(6-9-21)7-16-27(31)34-19-22-10-11-23(29)18-26(22)30;1-2-3-16-32-23-11-13-24(14-12-23)34-27(31)20-7-4-19(5-8-20)6-15-26(30)33-18-21-9-10-22(28)17-25(21)29/h2,5-11,16,18,24-25H,1,3-4,12-15,17,19,29-30H2;2,4-10,15,17,23-24H,1,3,11-14,16,18,28-29H2/b16-7+;15-6+.
What are the key properties of (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?
(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 has a molecular weight of 943.15 g/mol, XLogP of 9.73, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161387711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).