[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate

C32H36Cl2N2O4 — CID 141228826

IUPAC[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCOc1cc(CNC(=O)CCCCC=CC(C)C)ccc1OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C32H36Cl2N2O4/c1-22(2)11-6-4-5-7-16-30(37)35-21-23-17-18-28(29(19-23)39-3)40-31(38)20-24-12-8-9-15-27(24)36-32-25(33)13-10-14-26(32)34/h6,8-15,17-19,22,36H,4-5,7,16,20-21H2,1-3H3,(H,35,37)
InChIKeyNFWCZASYEZTJKK-UHFFFAOYSA-N
MW583.56 g/mol
LogP8.28
Rot. Bonds14

About [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate

[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate (PubChem CID 141228826) has the molecular formula C32H36Cl2N2O4 and a molecular weight of 583.56 g/mol. Its IUPAC name is [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
PubChem CID141228826
Molecular FormulaC32H36Cl2N2O4
Molecular Weight583.56 g/mol
Exact Mass582.21
IUPAC Name[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
SMILESCOc1cc(CNC(=O)CCCCC=CC(C)C)ccc1OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C32H36Cl2N2O4/c1-22(2)11-6-4-5-7-16-30(37)35-21-23-17-18-28(29(19-23)39-3)40-31(38)20-24-12-8-9-15-27(24)36-32-25(33)13-10-14-26(32)34/h6,8-15,17-19,22,36H,4-5,7,16,20-21H2,1-3H3,(H,35,37)
InChIKeyNFWCZASYEZTJKK-UHFFFAOYSA-N
XLogP8.28
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.56
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
[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-[[[(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
[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
CID 130381086
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
CID 130381089
[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]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate
CID 143320648

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The IUPAC name of [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate (CID 141228826) is [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate.
What is the SMILES notation for [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The canonical SMILES for [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate is COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
The InChIKey is NFWCZASYEZTJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N2O4/c1-22(2)11-6-4-5-7-16-30(37)35-21-23-17-18-28(29(19-23)39-3)40-31(38)20-24-12-8-9-15-27(24)36-32-25(33)13-10-14-26(32)34/h6,8-15,17-19,22,36H,4-5,7,16,20-21H2,1-3H3,(H,35,37).
What are the key properties of [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate?
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate has a molecular weight of 583.56 g/mol, XLogP of 8.28, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate is sourced from PubChem (CID 141228826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).