6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate

C31H40N2O6 — CID 68611336

IUPAC6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
SMILESCCC1CCC(C(=O)Oc2ccc(C=CC(=O)OCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C31H40N2O6/c1-2-22-7-12-24(13-8-22)31(36)39-28-14-9-23(10-15-28)11-16-29(34)37-17-5-3-4-6-18-38-30(35)25-19-26(32)21-27(33)20-25/h9-11,14-16,19-22,24H,2-8,12-13,17-18,32-33H2,1H3
InChIKeyRSRLQBITFOGJPS-UHFFFAOYSA-N
MW536.67 g/mol
LogP5.95
Rot. Bonds13

About 6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate

6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate (PubChem CID 68611336) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is 6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
PubChem CID68611336
Molecular FormulaC31H40N2O6
Molecular Weight536.67 g/mol
Exact Mass536.29
IUPAC Name6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
SMILESCCC1CCC(C(=O)Oc2ccc(C=CC(=O)OCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)CC1
InChIInChI=1S/C31H40N2O6/c1-2-22-7-12-24(13-8-22)31(36)39-28-14-9-23(10-15-28)11-16-29(34)37-17-5-3-4-6-18-38-30(35)25-19-26(32)21-27(33)20-25/h9-11,14-16,19-22,24H,2-8,12-13,17-18,32-33H2,1H3
InChIKeyRSRLQBITFOGJPS-UHFFFAOYSA-N
XLogP5.95
TPSA130.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[3-[4-[(4-ethylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 68613360
[4-[3-[2-(3,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 91574673
7-[4-[3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]heptyl 3,5-diaminobenzoate
CID 68527185
3-[(E)-3-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 68610916
11-[4-[3-oxo-3-(4-pentoxyphenoxy)prop-1-enyl]phenoxy]undecyl 3,5-diaminobenzoate
CID 68530316
11-[3-[4-[(4-prop-2-enylcyclohexyl)methoxy]phenyl]prop-2-enoyloxy]undecyl 3,5-diaminobenzoate
CID 68612946
8-[4-[(E)-3-(4-butoxyphenoxy)-3-oxoprop-1-enyl]benzoyl]oxyoctyl 3,5-diaminobenzoate
CID 68529989
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-butylcyclohexane-1-carboxylate
CID 72529908
3,5-diamino-4-[4-[3-[4-(4-propylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]butyl]benzoic acid
CID 91068956
8-[(E)-3-[4-[[4-(4,4,5,5,5-pentafluoropentyl)cyclohexyl]methoxy]phenyl]prop-2-enoyl]oxyoctyl 3,5-diaminobenzoate
CID 87514723
[4-(3-hexoxy-3-oxoprop-1-enyl)phenyl] 4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 91549658
7-[4-[3-oxo-3-(4-pentanoyloxyphenoxy)prop-1-enyl]benzoyl]oxyheptyl 3,5-diaminobenzoate
CID 68528624

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?
The IUPAC name of 6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate (CID 68611336) is 6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate.
What is the SMILES notation for 6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?
The canonical SMILES for 6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate is CCC1CCC(C(=O)Oc2ccc(C=CC(=O)OCCCCCCOC(=O)c3cc(N)cc(N)c3)cc2)CC1.
What is the InChIKey of 6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?
The InChIKey is RSRLQBITFOGJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-2-22-7-12-24(13-8-22)31(36)39-28-14-9-23(10-15-28)11-16-29(34)37-17-5-3-4-6-18-38-30(35)25-19-26(32)21-27(33)20-25/h9-11,14-16,19-22,24H,2-8,12-13,17-18,32-33H2,1H3.
What are the key properties of 6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate?
6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate has a molecular weight of 536.67 g/mol, XLogP of 5.95, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4-ethylcyclohexanecarbonyl)oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate is sourced from PubChem (CID 68611336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).