(E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide

C24H16Cl2N4O2 — CID 18535813

IUPAC(E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide
SMILESO=C(/C=C/Cl)Nc1ccc2ncnc(Nc3ccc(C(=O)c4ccc(Cl)cc4)cc3)c2c1
InChIInChI=1S/C24H16Cl2N4O2/c25-12-11-22(31)29-19-9-10-21-20(13-19)24(28-14-27-21)30-18-7-3-16(4-8-18)23(32)15-1-5-17(26)6-2-15/h1-14H,(H,29,31)(H,27,28,30)/b12-11+
InChIKeyAPPZCASZKRVPRK-VAWYXSNFSA-N
MW463.32 g/mol
LogP5.95
Rot. Bonds6

About (E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide

(E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide (PubChem CID 18535813) has the molecular formula C24H16Cl2N4O2 and a molecular weight of 463.32 g/mol. Its IUPAC name is (E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide
PubChem CID18535813
Molecular FormulaC24H16Cl2N4O2
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name(E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide
SMILESO=C(/C=C/Cl)Nc1ccc2ncnc(Nc3ccc(C(=O)c4ccc(Cl)cc4)cc3)c2c1
InChIInChI=1S/C24H16Cl2N4O2/c25-12-11-22(31)29-19-9-10-21-20(13-19)24(28-14-27-21)30-18-7-3-16(4-8-18)23(32)15-1-5-17(26)6-2-15/h1-14H,(H,29,31)(H,27,28,30)/b12-11+
InChIKeyAPPZCASZKRVPRK-VAWYXSNFSA-N
XLogP5.95
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.32
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
(E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide
CID 18535907
N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68564223
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
(4-ethoxyphenyl)-[4-[(6-methylquinazolin-4-yl)amino]phenyl]methanone
CID 142858154
1-(3,4-dichlorophenyl)-3-[4-(4-methoxyanilino)quinazolin-6-yl]urea
CID 44569611
1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone
CID 702723

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of (E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide (CID 18535813) is (E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for (E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide is O=C(/C=C/Cl)Nc1ccc2ncnc(Nc3ccc(C(=O)c4ccc(Cl)cc4)cc3)c2c1.
What is the InChIKey of (E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide?
The InChIKey is APPZCASZKRVPRK-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H16Cl2N4O2/c25-12-11-22(31)29-19-9-10-21-20(13-19)24(28-14-27-21)30-18-7-3-16(4-8-18)23(32)15-1-5-17(26)6-2-15/h1-14H,(H,29,31)(H,27,28,30)/b12-11+.
What are the key properties of (E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide?
(E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide has a molecular weight of 463.32 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 18535813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).