ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate

C21H23Cl2NO5 — CID 91108866

IUPACethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate
SMILESCCOC(=O)C(=Cc1ccc(OCCOC)cc1Oc1ncc(Cl)cc1Cl)CC
InChIInChI=1S/C21H23Cl2NO5/c1-4-14(21(25)27-5-2)10-15-6-7-17(28-9-8-26-3)12-19(15)29-20-18(23)11-16(22)13-24-20/h6-7,10-13H,4-5,8-9H2,1-3H3
InChIKeyNIVWPFXDKZLXFA-UHFFFAOYSA-N
MW440.32 g/mol
LogP5.56
Rot. Bonds10

About ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate

ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate (PubChem CID 91108866) has the molecular formula C21H23Cl2NO5 and a molecular weight of 440.32 g/mol. Its IUPAC name is ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate
PubChem CID91108866
Molecular FormulaC21H23Cl2NO5
Molecular Weight440.32 g/mol
Exact Mass439.10
IUPAC Nameethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate
SMILESCCOC(=O)C(=Cc1ccc(OCCOC)cc1Oc1ncc(Cl)cc1Cl)CC
InChIInChI=1S/C21H23Cl2NO5/c1-4-14(21(25)27-5-2)10-15-6-7-17(28-9-8-26-3)12-19(15)29-20-18(23)11-16(22)13-24-20/h6-7,10-13H,4-5,8-9H2,1-3H3
InChIKeyNIVWPFXDKZLXFA-UHFFFAOYSA-N
XLogP5.56
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 91436690
(E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 68548203
ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(methoxymethoxy)phenyl]-2-methylprop-2-enoate
CID 131738687
ethyl 2-[[6-(methoxymethoxy)quinolin-3-yl]methylidene]butanoate
CID 70127148
ethyl (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 86617651
ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate
CID 91485911
[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate
CID 23635766
3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]propyl-(3-methoxypropylsulfamoyl)carbamic acid
CID 91122848
ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate
CID 86617674
(E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
CID 70685690
ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate
CID 90967423
methyl 3-[7-[(3,5-dichloro-2-pyridinyl)oxy]naphthalen-2-yl]oxypropanoate
CID 19995298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate?
The IUPAC name of ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate (CID 91108866) is ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate.
What is the SMILES notation for ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate?
The canonical SMILES for ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate is CCOC(=O)C(=Cc1ccc(OCCOC)cc1Oc1ncc(Cl)cc1Cl)CC.
What is the InChIKey of ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate?
The InChIKey is NIVWPFXDKZLXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO5/c1-4-14(21(25)27-5-2)10-15-6-7-17(28-9-8-26-3)12-19(15)29-20-18(23)11-16(22)13-24-20/h6-7,10-13H,4-5,8-9H2,1-3H3.
What are the key properties of ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate?
ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate has a molecular weight of 440.32 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate is sourced from PubChem (CID 91108866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).