[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate

C32H44N2O4 — CID 91574673

IUPAC[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)OCCc3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C32H44N2O4/c1-2-3-4-5-6-7-8-24-9-14-27(15-10-24)32(36)38-30-16-11-25(12-17-30)13-18-31(35)37-20-19-26-21-28(33)23-29(34)22-26/h11-13,16-18,21-24,27H,2-10,14-15,19-20,33-34H2,1H3
InChIKeyCURQEOYLILXOMM-UHFFFAOYSA-N
MW520.71 g/mol
LogP7.11
Rot. Bonds14

About [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate

[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate (PubChem CID 91574673) has the molecular formula C32H44N2O4 and a molecular weight of 520.71 g/mol. Its IUPAC name is [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
PubChem CID91574673
Molecular FormulaC32H44N2O4
Molecular Weight520.71 g/mol
Exact Mass520.33
IUPAC Name[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
SMILESCCCCCCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)OCCc3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C32H44N2O4/c1-2-3-4-5-6-7-8-24-9-14-27(15-10-24)32(36)38-30-16-11-25(12-17-30)13-18-31(35)37-20-19-26-21-28(33)23-29(34)22-26/h11-13,16-18,21-24,27H,2-10,14-15,19-20,33-34H2,1H3
InChIKeyCURQEOYLILXOMM-UHFFFAOYSA-N
XLogP7.11
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
[4-[(E)-3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-but-3-enylcyclohexane-1-carboxylate
CID 68613127
[4-[(E)-3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 59202609
(4-octylcyclohexyl) 4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91347385
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 91306984
[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-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-9-[4-(4-heptylcyclohexanecarbonyl)oxyphenyl]-4,6-dihydroxy-3,7-dioxonona-1,8-dienyl]phenyl] 4-heptylcyclohexane-1-carboxylate
CID 87515710
6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 68611336
[4-[3-(4-undecoxyphenyl)prop-2-enoyloxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 91414800
[4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 176858001
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 91549658
[4-[(E)-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 176858013

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate?
The IUPAC name of [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate (CID 91574673) is [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate is CCCCCCCCC1CCC(C(=O)Oc2ccc(C=CC(=O)OCCc3cc(N)cc(N)c3)cc2)CC1.
What is the InChIKey of [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate?
The InChIKey is CURQEOYLILXOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4/c1-2-3-4-5-6-7-8-24-9-14-27(15-10-24)32(36)38-30-16-11-25(12-17-30)13-18-31(35)37-20-19-26-21-28(33)23-29(34)22-26/h11-13,16-18,21-24,27H,2-10,14-15,19-20,33-34H2,1H3.
What are the key properties of [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate?
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate has a molecular weight of 520.71 g/mol, XLogP of 7.11, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate is sourced from PubChem (CID 91574673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).