(E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide

C28H33N5O3 — CID 155816770

IUPAC(E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1cn(-c2ccc(C#N)cc2)nn1
InChIInChI=1S/C28H33N5O3/c1-21(2)8-6-4-5-7-9-28(34)30-18-23-12-15-26(27(16-23)35-3)36-20-24-19-33(32-31-24)25-13-10-22(17-29)11-14-25/h6,8,10-16,19,21H,4-5,7,9,18,20H2,1-3H3,(H,30,34)/b8-6+
InChIKeyUOFHRRCAQXCYDN-SOFGYWHQSA-N
MW487.60 g/mol
LogP5.12
Rot. Bonds13

About (E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide

(E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide (PubChem CID 155816770) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
PubChem CID155816770
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1cn(-c2ccc(C#N)cc2)nn1
InChIInChI=1S/C28H33N5O3/c1-21(2)8-6-4-5-7-9-28(34)30-18-23-12-15-26(27(16-23)35-3)36-20-24-19-33(32-31-24)25-13-10-22(17-29)11-14-25/h6,8,10-16,19,21H,4-5,7,9,18,20H2,1-3H3,(H,30,34)/b8-6+
InChIKeyUOFHRRCAQXCYDN-SOFGYWHQSA-N
XLogP5.12
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
CID 155807507
(E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide
CID 155807368
(E)-N-[[4-[(4-hydroxysulfanyloxyphenyl)methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide
CID 145358648
[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
(E)-N-[[3-methoxy-4-[(1-phenyltriazol-4-yl)methoxy]phenyl]methyl]-3-phenylprop-2-enamide
CID 164889048
1-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]ethyl dihydrogen phosphate
CID 130380983
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The IUPAC name of (E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide (CID 155816770) is (E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide.
What is the SMILES notation for (E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The canonical SMILES for (E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1cn(-c2ccc(C#N)cc2)nn1.
What is the InChIKey of (E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
The InChIKey is UOFHRRCAQXCYDN-SOFGYWHQSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-21(2)8-6-4-5-7-9-28(34)30-18-23-12-15-26(27(16-23)35-3)36-20-24-19-33(32-31-24)25-13-10-22(17-29)11-14-25/h6,8,10-16,19,21H,4-5,7,9,18,20H2,1-3H3,(H,30,34)/b8-6+.
What are the key properties of (E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide?
(E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide has a molecular weight of 487.60 g/mol, XLogP of 5.12, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[[1-(4-cyanophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-8-methylnon-6-enamide is sourced from PubChem (CID 155816770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).