(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C23H20Cl3FN4O3 — CID 25124396

IUPAC(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)/C=C/Cl)CC1
InChIInChI=1S/C23H20Cl3FN4O3/c1-33-18-11-17-14(10-19(18)34-13-5-8-31(9-6-13)20(32)4-7-24)23(29-12-28-17)30-16-3-2-15(25)21(26)22(16)27/h2-4,7,10-13H,5-6,8-9H2,1H3,(H,28,29,30)/b7-4+
InChIKeyKQDMOGZWSDSXSJ-QPJJXVBHSA-N
MW525.80 g/mol
LogP5.95
Rot. Bonds6

About (E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 25124396) has the molecular formula C23H20Cl3FN4O3 and a molecular weight of 525.80 g/mol. Its IUPAC name is (E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID25124396
Molecular FormulaC23H20Cl3FN4O3
Molecular Weight525.80 g/mol
Exact Mass524.06
IUPAC Name(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
SMILESCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)/C=C/Cl)CC1
InChIInChI=1S/C23H20Cl3FN4O3/c1-33-18-11-17-14(10-19(18)34-13-5-8-31(9-6-13)20(32)4-7-24)23(29-12-28-17)30-16-3-2-15(25)21(26)22(16)27/h2-4,7,10-13H,5-6,8-9H2,1H3,(H,28,29,30)/b7-4+
InChIKeyKQDMOGZWSDSXSJ-QPJJXVBHSA-N
XLogP5.95
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.80
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

sodium 1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 54767761
(Z)-4-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-oxobut-2-enoic acid
CID 59404865
4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxamide
CID 142760923
(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884
1-[(3R,4S)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-fluoropiperidin-1-yl]prop-2-en-1-one;hydrochloride
CID 162325377
1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-(3,4-dichloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]anilino)propan-1-one
CID 89445607
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(2,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155235870
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate
CID 72546622
2-[4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-methyl-4-oxobut-2-enoic acid
CID 90788962
1-[4-[4-(3,4-dichloroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25128361

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 25124396) is (E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)/C=C/Cl)CC1.
What is the InChIKey of (E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is KQDMOGZWSDSXSJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H20Cl3FN4O3/c1-33-18-11-17-14(10-19(18)34-13-5-8-31(9-6-13)20(32)4-7-24)23(29-12-28-17)30-16-3-2-15(25)21(26)22(16)27/h2-4,7,10-13H,5-6,8-9H2,1H3,(H,28,29,30)/b7-4+.
What are the key properties of (E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 525.80 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 25124396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).