2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid

C19H14Cl2N2O4 — CID 1268969

IUPAC2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid
SMILESN#CC(=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H14Cl2N2O4/c20-15-7-13(8-16(21)18(15)27-11-17(24)25)6-14(9-22)19(26)23-10-12-4-2-1-3-5-12/h1-8H,10-11H2,(H,23,26)(H,24,25)
InChIKeyDWCCERJGJKUWIS-UHFFFAOYSA-N
MW405.24 g/mol
LogP3.68
Rot. Bonds7

About 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid

2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid (PubChem CID 1268969) has the molecular formula C19H14Cl2N2O4 and a molecular weight of 405.24 g/mol. Its IUPAC name is 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid
PubChem CID1268969
Molecular FormulaC19H14Cl2N2O4
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Name2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid
SMILESN#CC(=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H14Cl2N2O4/c20-15-7-13(8-16(21)18(15)27-11-17(24)25)6-14(9-22)19(26)23-10-12-4-2-1-3-5-12/h1-8H,10-11H2,(H,23,26)(H,24,25)
InChIKeyDWCCERJGJKUWIS-UHFFFAOYSA-N
XLogP3.68
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126064588
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 7515561
2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid
CID 126048317
(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
CID 124656992
ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate
CID 126247112
N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide
CID 5123972
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 5042885
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126245329
2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]phenoxy]acetic acid
CID 126247957
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 3501296

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid (CID 1268969) is 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid is N#CC(=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1)C(=O)NCc1ccccc1.
What is the InChIKey of 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid?
The InChIKey is DWCCERJGJKUWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4/c20-15-7-13(8-16(21)18(15)27-11-17(24)25)6-14(9-22)19(26)23-10-12-4-2-1-3-5-12/h1-8H,10-11H2,(H,23,26)(H,24,25).
What are the key properties of 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid?
2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid has a molecular weight of 405.24 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid is sourced from PubChem (CID 1268969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).