propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate

C21H18Cl2N2O4 — CID 126193547

IUPACpropan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H18Cl2N2O4/c1-13(2)29-20(26)12-28-17-6-3-14(4-7-17)9-15(11-24)21(27)25-19-8-5-16(22)10-18(19)23/h3-10,13H,12H2,1-2H3,(H,25,27)/b15-9-
InChIKeyOQWIMGNXPLAVEY-DHDCSXOGSA-N
MW433.29 g/mol
LogP4.87
Rot. Bonds7

About propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate

propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate (PubChem CID 126193547) has the molecular formula C21H18Cl2N2O4 and a molecular weight of 433.29 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
PubChem CID126193547
Molecular FormulaC21H18Cl2N2O4
Molecular Weight433.29 g/mol
Exact Mass432.06
IUPAC Namepropan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H18Cl2N2O4/c1-13(2)29-20(26)12-28-17-6-3-14(4-7-17)9-15(11-24)21(27)25-19-8-5-16(22)10-18(19)23/h3-10,13H,12H2,1-2H3,(H,25,27)/b15-9-
InChIKeyOQWIMGNXPLAVEY-DHDCSXOGSA-N
XLogP4.87
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate with MolForge

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Related Compounds

(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 134040792
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126236564
propan-2-yl 2-[4-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 126193043
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide
CID 21229895
(E)-N-(4-bromo-2-chlorophenyl)-2-cyano-3-(4-propoxyphenyl)prop-2-enamide
CID 53267474
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134653
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 86877769
N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3773092
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1274782
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 19174988
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 2875550

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate (CID 126193547) is propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate?
The InChIKey is OQWIMGNXPLAVEY-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4/c1-13(2)29-20(26)12-28-17-6-3-14(4-7-17)9-15(11-24)21(27)25-19-8-5-16(22)10-18(19)23/h3-10,13H,12H2,1-2H3,(H,25,27)/b15-9-.
What are the key properties of propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate?
propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate has a molecular weight of 433.29 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 126193547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).