2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid

C23H21ClN2O5 — CID 126079535

IUPAC2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)cc(OCC)c1OCC(=O)O
InChIInChI=1S/C23H21ClN2O5/c1-3-6-16-9-15(11-20(30-4-2)22(16)31-14-21(27)28)10-17(13-25)23(29)26-19-8-5-7-18(24)12-19/h3,5,7-12H,1,4,6,14H2,2H3,(H,26,29)(H,27,28)/b17-10+
InChIKeyVHDQYXQYLRMUJJ-LICLKQGHSA-N
MW440.88 g/mol
LogP4.48
Rot. Bonds10

About 2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid

2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid (PubChem CID 126079535) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
PubChem CID126079535
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Name2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)cc(OCC)c1OCC(=O)O
InChIInChI=1S/C23H21ClN2O5/c1-3-6-16-9-15(11-20(30-4-2)22(16)31-14-21(27)28)10-17(13-25)23(29)26-19-8-5-7-18(24)12-19/h3,5,7-12H,1,4,6,14H2,2H3,(H,26,29)(H,27,28)/b17-10+
InChIKeyVHDQYXQYLRMUJJ-LICLKQGHSA-N
XLogP4.48
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 126071471
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494
2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126082452
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073079
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 7333347
(E)-2-cyano-3-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126075081
(E)-2-cyano-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]-N-phenylprop-2-enamide
CID 126085319
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 126056535
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126080010
(E)-N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126050039
N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 4207805
2-[4-[(E)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 126072320

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid (CID 126079535) is 2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid is C=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)cc(OCC)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid?
The InChIKey is VHDQYXQYLRMUJJ-LICLKQGHSA-N. The full InChI is InChI=1S/C23H21ClN2O5/c1-3-6-16-9-15(11-20(30-4-2)22(16)31-14-21(27)28)10-17(13-25)23(29)26-19-8-5-7-18(24)12-19/h3,5,7-12H,1,4,6,14H2,2H3,(H,26,29)(H,27,28)/b17-10+.
What are the key properties of 2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid?
2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid has a molecular weight of 440.88 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid is sourced from PubChem (CID 126079535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).