(E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione

C20H14Cl2N2O3 — CID 67008419

IUPAC(E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione
SMILESNc1cc(/C=C/C(=O)CC(=O)c2cc3ccc(Cl)cc3[nH]c2=O)ccc1Cl
InChIInChI=1S/C20H14Cl2N2O3/c21-13-4-3-12-8-15(20(27)24-18(12)9-13)19(26)10-14(25)5-1-11-2-6-16(22)17(23)7-11/h1-9H,10,23H2,(H,24,27)/b5-1+
InChIKeyWKPCAVKSXPORBS-ORCRQEGFSA-N
MW401.25 g/mol
LogP4.27
Rot. Bonds5

About (E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione

(E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione (PubChem CID 67008419) has the molecular formula C20H14Cl2N2O3 and a molecular weight of 401.25 g/mol. Its IUPAC name is (E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione
PubChem CID67008419
Molecular FormulaC20H14Cl2N2O3
Molecular Weight401.25 g/mol
Exact Mass400.04
IUPAC Name(E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione
SMILESNc1cc(/C=C/C(=O)CC(=O)c2cc3ccc(Cl)cc3[nH]c2=O)ccc1Cl
InChIInChI=1S/C20H14Cl2N2O3/c21-13-4-3-12-8-15(20(27)24-18(12)9-13)19(26)10-14(25)5-1-11-2-6-16(22)17(23)7-11/h1-9H,10,23H2,(H,24,27)/b5-1+
InChIKeyWKPCAVKSXPORBS-ORCRQEGFSA-N
XLogP4.27
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione?
The IUPAC name of (E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione (CID 67008419) is (E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione.
What is the SMILES notation for (E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione?
The canonical SMILES for (E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione is Nc1cc(/C=C/C(=O)CC(=O)c2cc3ccc(Cl)cc3[nH]c2=O)ccc1Cl.
What is the InChIKey of (E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione?
The InChIKey is WKPCAVKSXPORBS-ORCRQEGFSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3/c21-13-4-3-12-8-15(20(27)24-18(12)9-13)19(26)10-14(25)5-1-11-2-6-16(22)17(23)7-11/h1-9H,10,23H2,(H,24,27)/b5-1+.
What are the key properties of (E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione?
(E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione has a molecular weight of 401.25 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-amino-4-chlorophenyl)-1-(7-chloro-2-oxo-1H-quinolin-3-yl)pent-4-ene-1,3-dione is sourced from PubChem (CID 67008419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).