[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

C55H68N4O9 — CID 159230102

IUPAC[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
SMILESC=CCCCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccc(N)cc3N)cc2)CC1.COC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C31H40N2O4.C24H28N2O5/c1-2-3-4-5-6-7-8-23-9-14-25(15-10-23)31(35)37-28-18-11-24(12-19-28)13-20-30(34)36-22-26-16-17-27(32)21-29(26)33;1-29-20-11-6-17(7-12-20)24(28)31-21-9-2-16(3-10-21)4-13-23(27)30-15-18-5-8-19(25)14-22(18)26/h2,11-13,16-21,23,25H,1,3-10,14-15,22,32-33H2;2-5,8-10,13-14,17,20H,6-7,11-12,15,25-26H2,1H3/b20-13+;13-4+
InChIKeyKSUFGFIFODQCMQ-CNHLYEKCSA-N
MW929.17 g/mol
LogP10.56
Rot. Bonds20

About [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

[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 (PubChem CID 159230102) has the molecular formula C55H68N4O9 and a molecular weight of 929.17 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159230102
Molecular FormulaC55H68N4O9
Molecular Weight929.17 g/mol
Exact Mass928.50
IUPAC Name[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
SMILESC=CCCCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccc(N)cc3N)cc2)CC1.COC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccc(N)cc3N)cc2)CC1
InChIInChI=1S/C31H40N2O4.C24H28N2O5/c1-2-3-4-5-6-7-8-23-9-14-25(15-10-23)31(35)37-28-18-11-24(12-19-28)13-20-30(34)36-22-26-16-17-27(32)21-29(26)33;1-29-20-11-6-17(7-12-20)24(28)31-21-9-2-16(3-10-21)4-13-23(27)30-15-18-5-8-19(25)14-22(18)26/h2,11-13,16-21,23,25H,1,3-10,14-15,22,32-33H2;2-5,8-10,13-14,17,20H,6-7,11-12,15,25-26H2,1H3/b20-13+;13-4+
InChIKeyKSUFGFIFODQCMQ-CNHLYEKCSA-N
XLogP10.56
TPSA218.51 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.17
LogP ≤ 510.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[4-[(E)-3-[(2,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68611021
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate
CID 91469767
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 91234403
[4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate
CID 91248860
[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-[(E)-3-[2-(2,4-diaminophenyl)-2-methylpropoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxycyclohexane-1-carboxylate
CID 68610772
(E)-3-[4-(4-oct-7-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
CID 68612414
3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
CID 68611135
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68613127
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-ethoxycyclohexane-1-carboxylate
CID 91026534
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CCCCCCCC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccc(N)cc3N)cc2)CC1.COC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCc3ccc(N)cc3N)cc2)CC1.
What is the InChIKey of [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?
The InChIKey is KSUFGFIFODQCMQ-CNHLYEKCSA-N. The full InChI is InChI=1S/C31H40N2O4.C24H28N2O5/c1-2-3-4-5-6-7-8-23-9-14-25(15-10-23)31(35)37-28-18-11-24(12-19-28)13-20-30(34)36-22-26-16-17-27(32)21-29(26)33;1-29-20-11-6-17(7-12-20)24(28)31-21-9-2-16(3-10-21)4-13-23(27)30-15-18-5-8-19(25)14-22(18)26/h2,11-13,16-21,23,25H,1,3-10,14-15,22,32-33H2;2-5,8-10,13-14,17,20H,6-7,11-12,15,25-26H2,1H3/b20-13+;13-4+.
What are the key properties of [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?
[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 has a molecular weight of 929.17 g/mol, XLogP of 10.56, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159230102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).