(E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide

C23H16BrClN4O — CID 56676505

IUPAC(E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Br)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C23H16BrClN4O/c24-20-7-2-1-4-15(20)8-11-22(30)28-18-9-10-21-19(13-18)23(27-14-26-21)29-17-6-3-5-16(25)12-17/h1-14H,(H,28,30)(H,26,27,29)/b11-8+
InChIKeyKGKOKAJMABAWPJ-DHZHZOJOSA-N
MW479.77 g/mol
LogP6.44
Rot. Bonds5

About (E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide

(E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 56676505) has the molecular formula C23H16BrClN4O and a molecular weight of 479.77 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide
PubChem CID56676505
Molecular FormulaC23H16BrClN4O
Molecular Weight479.77 g/mol
Exact Mass478.02
IUPAC Name(E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Br)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C23H16BrClN4O/c24-20-7-2-1-4-15(20)8-11-22(30)28-18-9-10-21-19(13-18)23(27-14-26-21)29-17-6-3-5-16(25)12-17/h1-14H,(H,28,30)(H,26,27,29)/b11-8+
InChIKeyKGKOKAJMABAWPJ-DHZHZOJOSA-N
XLogP6.44
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.77
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide (CID 56676505) is (E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide is O=C(/C=C/c1ccccc1Br)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide?
The InChIKey is KGKOKAJMABAWPJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H16BrClN4O/c24-20-7-2-1-4-15(20)8-11-22(30)28-18-9-10-21-19(13-18)23(27-14-26-21)29-17-6-3-5-16(25)12-17/h1-14H,(H,28,30)(H,26,27,29)/b11-8+.
What are the key properties of (E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide?
(E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 479.77 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 56676505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).