[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate

C32H42N2O5 — CID 68611620

IUPAC[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate
SMILESC=CCCCCCOC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C32H42N2O5/c1-3-4-5-6-7-18-37-29-15-11-25(12-16-29)32(36)39-30-13-8-24(9-14-30)10-17-31(35)38-22-23(2)26-19-27(33)21-28(34)20-26/h3,8-10,13-14,17,19-21,23,25,29H,1,4-7,11-12,15-16,18,22,33-34H2,2H3/b17-10+
InChIKeyPLHIROXAUCHCOG-LICLKQGHSA-N
MW534.70 g/mol
LogP6.44
Rot. Bonds14

About [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate

[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate (PubChem CID 68611620) has the molecular formula C32H42N2O5 and a molecular weight of 534.70 g/mol. Its IUPAC name is [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate
PubChem CID68611620
Molecular FormulaC32H42N2O5
Molecular Weight534.70 g/mol
Exact Mass534.31
IUPAC Name[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate
SMILESC=CCCCCCOC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C32H42N2O5/c1-3-4-5-6-7-18-37-29-15-11-25(12-16-29)32(36)39-30-13-8-24(9-14-30)10-17-31(35)38-22-23(2)26-19-27(33)21-28(34)20-26/h3,8-10,13-14,17,19-21,23,25,29H,1,4-7,11-12,15-16,18,22,33-34H2,2H3/b17-10+
InChIKeyPLHIROXAUCHCOG-LICLKQGHSA-N
XLogP6.44
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-pentoxycyclohexane-1-carboxylate
CID 68612656
[4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enylcyclohexane-1-carboxylate
CID 91248860
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate
CID 68610491
[4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethoxy)cyclohexane-1-carboxylate
CID 68610492
(4-heptoxycyclohexyl) 4-[3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 90694792
[4-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxycyclohexane-1-carboxylate
CID 91234403
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68613127
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate
CID 77389674
6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 68611336
[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-[3-[(2,4-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-propoxycyclohexane-1-carboxylate
CID 91469767
[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-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate (CID 68611620) is [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate is C=CCCCCCOC1CCC(C(=O)Oc2ccc(/C=C/C(=O)OCC(C)c3cc(N)cc(N)c3)cc2)CC1.
What is the InChIKey of [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate?
The InChIKey is PLHIROXAUCHCOG-LICLKQGHSA-N. The full InChI is InChI=1S/C32H42N2O5/c1-3-4-5-6-7-18-37-29-15-11-25(12-16-29)32(36)39-30-13-8-24(9-14-30)10-17-31(35)38-22-23(2)26-19-27(33)21-28(34)20-26/h3,8-10,13-14,17,19-21,23,25,29H,1,4-7,11-12,15-16,18,22,33-34H2,2H3/b17-10+.
What are the key properties of [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate?
[4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate has a molecular weight of 534.70 g/mol, XLogP of 6.44, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[2-(3,5-diaminophenyl)propoxy]-3-oxoprop-1-enyl]phenyl] 4-hept-6-enoxycyclohexane-1-carboxylate is sourced from PubChem (CID 68611620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).