methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate

C22H21ClN2O5 — CID 1277846

IUPACmethyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)ccc1OCC(=O)OC
InChIInChI=1S/C22H21ClN2O5/c1-4-29-20-10-15(6-8-19(20)30-13-21(26)28-3)9-16(12-24)22(27)25-18-11-17(23)7-5-14(18)2/h5-11H,4,13H2,1-3H3,(H,25,27)/b16-9+
InChIKeyMQEANFWFZFMDHJ-CXUHLZMHSA-N
MW428.87 g/mol
LogP4.14
Rot. Bonds8

About methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate

methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate (PubChem CID 1277846) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
PubChem CID1277846
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Namemethyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)ccc1OCC(=O)OC
InChIInChI=1S/C22H21ClN2O5/c1-4-29-20-10-15(6-8-19(20)30-13-21(26)28-3)9-16(12-24)22(27)25-18-11-17(23)7-5-14(18)2/h5-11H,4,13H2,1-3H3,(H,25,27)/b16-9+
InChIKeyMQEANFWFZFMDHJ-CXUHLZMHSA-N
XLogP4.14
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103850
3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 4255159
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 44784686
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
(Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126269008
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 7333347
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 2213184
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,4-diethoxyphenyl)prop-2-enamide
CID 1494494
(Z)-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 21230514

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate (CID 1277846) is methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate is CCOc1cc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The InChIKey is MQEANFWFZFMDHJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-4-29-20-10-15(6-8-19(20)30-13-21(26)28-3)9-16(12-24)22(27)25-18-11-17(23)7-5-14(18)2/h5-11H,4,13H2,1-3H3,(H,25,27)/b16-9+.
What are the key properties of methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate has a molecular weight of 428.87 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 1277846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).