(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one

C24H18ClFN4O2 — CID 147254955

IUPAC(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/c1ccccn1
InChIInChI=1S/C24H18ClFN4O2/c1-32-23-13-22-19(11-15(23)10-18(31)7-5-16-4-2-3-9-27-16)24(29-14-28-22)30-17-6-8-21(26)20(25)12-17/h2-9,11-14H,10H2,1H3,(H,28,29,30)/b7-5+
InChIKeyCNKNXFPZBWOFKF-FNORWQNLSA-N
MW448.89 g/mol
LogP5.39
Rot. Bonds7

About (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one

(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one (PubChem CID 147254955) has the molecular formula C24H18ClFN4O2 and a molecular weight of 448.89 g/mol. Its IUPAC name is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one
PubChem CID147254955
Molecular FormulaC24H18ClFN4O2
Molecular Weight448.89 g/mol
Exact Mass448.11
IUPAC Name(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/c1ccccn1
InChIInChI=1S/C24H18ClFN4O2/c1-32-23-13-22-19(11-15(23)10-18(31)7-5-16-4-2-3-9-27-16)24(29-14-28-22)30-17-6-8-21(26)20(25)12-17/h2-9,11-14H,10H2,1H3,(H,28,29,30)/b7-5+
InChIKeyCNKNXFPZBWOFKF-FNORWQNLSA-N
XLogP5.39
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one?
The IUPAC name of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one (CID 147254955) is (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one.
What is the SMILES notation for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one?
The canonical SMILES for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/c1ccccn1.
What is the InChIKey of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one?
The InChIKey is CNKNXFPZBWOFKF-FNORWQNLSA-N. The full InChI is InChI=1S/C24H18ClFN4O2/c1-32-23-13-22-19(11-15(23)10-18(31)7-5-16-4-2-3-9-27-16)24(29-14-28-22)30-17-6-8-21(26)20(25)12-17/h2-9,11-14H,10H2,1H3,(H,28,29,30)/b7-5+.
What are the key properties of (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one?
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one has a molecular weight of 448.89 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-pyridin-2-ylbut-3-en-2-one is sourced from PubChem (CID 147254955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).