ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate

C30H30Cl4N2O6 — CID 169323821

IUPACethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Nc1cc(Cl)c(OCC/C=C/CCOc2c(Cl)cc(CCC(=O)OC)cc2Cl)c(Cl)c1
InChIInChI=1S/C30H30Cl4N2O6/c1-3-40-30(38)21-9-8-12-35-29(21)36-20-17-24(33)28(25(34)18-20)42-14-7-5-4-6-13-41-27-22(31)15-19(16-23(27)32)10-11-26(37)39-2/h4-5,8-9,12,15-18H,3,6-7,10-11,13-14H2,1-2H3,(H,35,36)/b5-4+
InChIKeyMAYPYVYBKJBZTA-SNAWJCMRSA-N
MW656.39 g/mol
LogP8.52
Rot. Bonds15

About ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate

ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate (PubChem CID 169323821) has the molecular formula C30H30Cl4N2O6 and a molecular weight of 656.39 g/mol. Its IUPAC name is ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate
PubChem CID169323821
Molecular FormulaC30H30Cl4N2O6
Molecular Weight656.39 g/mol
Exact Mass654.09
IUPAC Nameethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1Nc1cc(Cl)c(OCC/C=C/CCOc2c(Cl)cc(CCC(=O)OC)cc2Cl)c(Cl)c1
InChIInChI=1S/C30H30Cl4N2O6/c1-3-40-30(38)21-9-8-12-35-29(21)36-20-17-24(33)28(25(34)18-20)42-14-7-5-4-6-13-41-27-22(31)15-19(16-23(27)32)10-11-26(37)39-2/h4-5,8-9,12,15-18H,3,6-7,10-11,13-14H2,1-2H3,(H,35,36)/b5-4+
InChIKeyMAYPYVYBKJBZTA-SNAWJCMRSA-N
XLogP8.52
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.39
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(3-chloro-4-fluoroanilino)pyridine-3-carboxylate
CID 28938472
3-[(3-ethoxycarbonyl-2-pyridinyl)amino]benzoic acid
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ethyl 2-[[(E)-4-aminobut-2-enyl]amino]pyridine-3-carboxylate
CID 113414922
ethyl 2-(3-cyanoanilino)pyridine-3-carboxylate
CID 19085386
ethyl 2-(tert-butylamino)pyridine-3-carboxylate
CID 90095757
ethyl 2-hydrazinylpyridine-3-carboxylate;hydrochloride
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ethyl 2-[(1-methylpyrazol-3-yl)amino]pyridine-3-carboxylate
CID 79778395
[(E)-4-[2-(3-chloro-2-methylanilino)pyridine-3-carbonyl]oxybut-2-enyl] 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate
CID 164931481
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-3-carboxylate
CID 107849492
methyl 3-(8-methylquinolin-6-yl)propanoate
CID 82578281
ethyl 2-[(1-hydroxy-3-methoxypropan-2-yl)amino]pyridine-3-carboxylate
CID 106186512
ethyl 2-(pyrrol-1-ylamino)pyridine-3-carboxylate
CID 79106249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate (CID 169323821) is ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate is CCOC(=O)c1cccnc1Nc1cc(Cl)c(OCC/C=C/CCOc2c(Cl)cc(CCC(=O)OC)cc2Cl)c(Cl)c1.
What is the InChIKey of ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate?
The InChIKey is MAYPYVYBKJBZTA-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H30Cl4N2O6/c1-3-40-30(38)21-9-8-12-35-29(21)36-20-17-24(33)28(25(34)18-20)42-14-7-5-4-6-13-41-27-22(31)15-19(16-23(27)32)10-11-26(37)39-2/h4-5,8-9,12,15-18H,3,6-7,10-11,13-14H2,1-2H3,(H,35,36)/b5-4+.
What are the key properties of ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate?
ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate has a molecular weight of 656.39 g/mol, XLogP of 8.52, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-dichloro-4-[(E)-6-[2,6-dichloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]pyridine-3-carboxylate is sourced from PubChem (CID 169323821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).