ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate

C19H18Cl2N2O2 — CID 89149958

IUPACethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate
SMILESC=C(/C=C(/c1cccc(Cl)c1)N(N)c1cccc(Cl)c1)C(=O)OCC
InChIInChI=1S/C19H18Cl2N2O2/c1-3-25-19(24)13(2)10-18(14-6-4-7-15(20)11-14)23(22)17-9-5-8-16(21)12-17/h4-12H,2-3,22H2,1H3/b18-10-
InChIKeyBCQDCWBOZNXFNG-ZDLGFXPLSA-N
MW377.27 g/mol
LogP4.83
Rot. Bonds6

About ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate

ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate (PubChem CID 89149958) has the molecular formula C19H18Cl2N2O2 and a molecular weight of 377.27 g/mol. Its IUPAC name is ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate
PubChem CID89149958
Molecular FormulaC19H18Cl2N2O2
Molecular Weight377.27 g/mol
Exact Mass376.07
IUPAC Nameethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate
SMILESC=C(/C=C(/c1cccc(Cl)c1)N(N)c1cccc(Cl)c1)C(=O)OCC
InChIInChI=1S/C19H18Cl2N2O2/c1-3-25-19(24)13(2)10-18(14-6-4-7-15(20)11-14)23(22)17-9-5-8-16(21)12-17/h4-12H,2-3,22H2,1H3/b18-10-
InChIKeyBCQDCWBOZNXFNG-ZDLGFXPLSA-N
XLogP4.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[N-amino-3-(trifluoromethyl)anilino]-4-(3-chlorophenyl)-2-methylidenebut-3-enoic acid
CID 89149963
ethyl (E)-2-(3-chloro-N-methylanilino)-3-hydroxy-3-phenylprop-2-enoate
CID 54749765
ethyl 4-(3-chlorophenyl)-2-[methoxy(methyl)amino]-4-oxobut-2-enoate
CID 140584047
ethyl (Z)-3-[2-(3-chloro-N-methylanilino)phenyl]-2-hydroxyprop-2-enoate
CID 102049965
1-[(Z)-4-(N-amino-3-bromoanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one
CID 89149947
diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
CID 11462500
ethyl (E)-3-amino-3-(3-chlorophenyl)-2-(N,2-diamino-4,5-dichloroanilino)prop-2-enoate
CID 178059044
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
chlorobenzene;diethyl 2-methylidenepropanedioate
CID 174760739
1-(3-chlorophenyl)-2-(ethoxymethyl)prop-2-en-1-one
CID 164761370
ethyl N-[(3-chlorobenzoyl)amino]carbamate
CID 7979102
ethyl 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 43218423

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate?
The IUPAC name of ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate (CID 89149958) is ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate?
The canonical SMILES for ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate is C=C(/C=C(/c1cccc(Cl)c1)N(N)c1cccc(Cl)c1)C(=O)OCC.
What is the InChIKey of ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate?
The InChIKey is BCQDCWBOZNXFNG-ZDLGFXPLSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2/c1-3-25-19(24)13(2)10-18(14-6-4-7-15(20)11-14)23(22)17-9-5-8-16(21)12-17/h4-12H,2-3,22H2,1H3/b18-10-.
What are the key properties of ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate?
ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate has a molecular weight of 377.27 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-(N-amino-3-chloroanilino)-4-(3-chlorophenyl)-2-methylidenebut-3-enoate is sourced from PubChem (CID 89149958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).