4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate

C52H71N3O8S — CID 145109693

IUPAC4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC)cc1.COCCOCCNCSc1ccccc1N.[H]/N=C/c1cc(OCC2CCC(C=O)CC2)ccc1-c1ccc(CCC)cc1
InChIInChI=1S/C24H29NO2.C16H22O4.C12H20N2O2S/c1-2-3-18-8-10-21(11-9-18)24-13-12-23(14-22(24)15-25)27-17-20-6-4-19(16-26)5-7-20;1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-15-8-9-16-7-6-14-10-17-12-5-3-2-4-11(12)13/h8-16,19-20,25H,2-7,17H2,1H3;3,8-11H,1,4-7,12-13H2,2H3;2-5,14H,6-10,13H2,1H3/b25-15+;;
InChIKeyCMXRPFYYHRINLU-NHLDBBKOSA-N
MW898.22 g/mol
LogP10.62
Rot. Bonds27

About 4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate

4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate (PubChem CID 145109693) has the molecular formula C52H71N3O8S and a molecular weight of 898.22 g/mol. Its IUPAC name is 4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate.

Molecular Properties

Compound Name4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate
PubChem CID145109693
Molecular FormulaC52H71N3O8S
Molecular Weight898.22 g/mol
Exact Mass897.50
IUPAC Name4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC)cc1.COCCOCCNCSc1ccccc1N.[H]/N=C/c1cc(OCC2CCC(C=O)CC2)ccc1-c1ccc(CCC)cc1
InChIInChI=1S/C24H29NO2.C16H22O4.C12H20N2O2S/c1-2-3-18-8-10-21(11-9-18)24-13-12-23(14-22(24)15-25)27-17-20-6-4-19(16-26)5-7-20;1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-15-8-9-16-7-6-14-10-17-12-5-3-2-4-11(12)13/h8-16,19-20,25H,2-7,17H2,1H3;3,8-11H,1,4-7,12-13H2,2H3;2-5,14H,6-10,13H2,1H3/b25-15+;;
InChIKeyCMXRPFYYHRINLU-NHLDBBKOSA-N
XLogP10.62
TPSA151.42 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.22
LogP ≤ 510.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate with MolForge

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Related Compounds

2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine;4-[[4-[(4-formylcyclohexyl)methoxy]-3-methanimidoylphenoxy]methyl]cyclohexane-1-carbaldehyde;bis(6-(4-methoxyphenoxy)hexyl prop-2-enoate)
CID 145376090
6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 129146236
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415
5-[(2-aminophenyl)sulfanylmethylamino]pentyl prop-2-enoate
CID 145365774
6-[4-[[4-[4-(2-bromo-4-propylphenyl)-2-methanimidoylphenyl]phenoxy]-difluoromethyl]phenoxy]hexyl prop-2-enoate
CID 134170063
[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
CID 167166410
[3-[(E)-[1-(2-aminophenyl)sulfanylethylhydrazinylidene]methyl]-4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexane-1-carboxylate
CID 145093709
[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(2-methoxyethoxymethyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 172935110
[4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 167130964
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-2-[1,3-benzothiazol-2-yl(4-prop-2-enoyloxybutyl)amino]ethenyl]-4-[4-(4-prop-2-enoyloxybutyl)phenyl]phenoxy]methyl]cyclohexane-1-carboxylate
CID 140936762
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 130417133
[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[[4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethyl]hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-[[3-[(E)-[1,3-benzothiazol-2-yl-[2-(2-methoxyethoxy)ethyl]hydrazinylidene]methyl]-4-[[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 172923832

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate?
The IUPAC name of 4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate (CID 145109693) is 4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate.
What is the SMILES notation for 4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate?
The canonical SMILES for 4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(OC)cc1.COCCOCCNCSc1ccccc1N.[H]/N=C/c1cc(OCC2CCC(C=O)CC2)ccc1-c1ccc(CCC)cc1.
What is the InChIKey of 4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate?
The InChIKey is CMXRPFYYHRINLU-NHLDBBKOSA-N. The full InChI is InChI=1S/C24H29NO2.C16H22O4.C12H20N2O2S/c1-2-3-18-8-10-21(11-9-18)24-13-12-23(14-22(24)15-25)27-17-20-6-4-19(16-26)5-7-20;1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-15-8-9-16-7-6-14-10-17-12-5-3-2-4-11(12)13/h8-16,19-20,25H,2-7,17H2,1H3;3,8-11H,1,4-7,12-13H2,2H3;2-5,14H,6-10,13H2,1H3/b25-15+;;.
What are the key properties of 4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate?
4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate has a molecular weight of 898.22 g/mol, XLogP of 10.62, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methanimidoyl-4-(4-propylphenyl)phenoxy]methyl]cyclohexane-1-carbaldehyde;2-[[2-(2-methoxyethoxy)ethylamino]methylsulfanyl]aniline;6-(4-methoxyphenoxy)hexyl prop-2-enoate is sourced from PubChem (CID 145109693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).