(E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide

C25H33NO5S — CID 145358648

IUPAC(E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1ccc(OSO)cc1
InChIInChI=1S/C25H33NO5S/c1-19(2)8-6-4-5-7-9-25(27)26-17-21-12-15-23(24(16-21)29-3)30-18-20-10-13-22(14-11-20)31-32-28/h6,8,10-16,19,28H,4-5,7,9,17-18H2,1-3H3,(H,26,27)/b8-6+
InChIKeySWFNJLHYCSHKDQ-SOFGYWHQSA-N
MW459.61 g/mol
LogP6.16
Rot. Bonds14

About (E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide

(E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide (PubChem CID 145358648) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is (E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
PubChem CID145358648
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Name(E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1ccc(OSO)cc1
InChIInChI=1S/C25H33NO5S/c1-19(2)8-6-4-5-7-9-25(27)26-17-21-12-15-23(24(16-21)29-3)30-18-20-10-13-22(14-11-20)31-32-28/h6,8,10-16,19,28H,4-5,7,9,17-18H2,1-3H3,(H,26,27)/b8-6+
InChIKeySWFNJLHYCSHKDQ-SOFGYWHQSA-N
XLogP6.16
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide with MolForge

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Related Compounds

[4-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl]phenyl] hydrogen sulfate
CID 130381022
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358657
[2-methoxy-4-[[[(Z)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl dihydrogen phosphite
CID 145358660
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]methyl hydrogen sulfite
CID 145358669
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
CID 130380983
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The IUPAC name of (E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide (CID 145358648) is (E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide.
What is the SMILES notation for (E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The canonical SMILES for (E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1ccc(OSO)cc1.
What is the InChIKey of (E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The InChIKey is SWFNJLHYCSHKDQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-19(2)8-6-4-5-7-9-25(27)26-17-21-12-15-23(24(16-21)29-3)30-18-20-10-13-22(14-11-20)31-32-28/h6,8,10-16,19,28H,4-5,7,9,17-18H2,1-3H3,(H,26,27)/b8-6+.
What are the key properties of (E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
(E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide has a molecular weight of 459.61 g/mol, XLogP of 6.16, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide is sourced from PubChem (CID 145358648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).