1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea

C24H17Cl3FN5O2 — CID 141482445

IUPAC1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea
SMILESCOc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C24H17Cl3FN5O2/c1-35-22-11-20-15(19(7-8-29-20)31-14-5-6-18(28)17(26)9-14)10-21(22)32-24(34)33-30-12-13-3-2-4-16(25)23(13)27/h2-12H,1H3,(H,29,31)(H2,32,33,34)/b30-12+
InChIKeyHMGUZRHFXQEEON-PNQUVVCRSA-N
MW532.79 g/mol
LogP7.24
Rot. Bonds6

About 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea

1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea (PubChem CID 141482445) has the molecular formula C24H17Cl3FN5O2 and a molecular weight of 532.79 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea
PubChem CID141482445
Molecular FormulaC24H17Cl3FN5O2
Molecular Weight532.79 g/mol
Exact Mass531.04
IUPAC Name1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea
SMILESCOc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1cccc(Cl)c1Cl
InChIInChI=1S/C24H17Cl3FN5O2/c1-35-22-11-20-15(19(7-8-29-20)31-14-5-6-18(28)17(26)9-14)10-21(22)32-24(34)33-30-12-13-3-2-4-16(25)23(13)27/h2-12H,1H3,(H,29,31)(H2,32,33,34)/b30-12+
InChIKeyHMGUZRHFXQEEON-PNQUVVCRSA-N
XLogP7.24
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.79
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 141482444
1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[2-(dimethylamino)ethylamino]urea
CID 175042827
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinolin-4-amine
CID 24999709
4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine
CID 141004590
1-(4-chlorophenyl)-3-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]urea
CID 110536875
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 6018421
4-(3-chloroanilino)-7-methoxyquinolin-6-ol
CID 25000015
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-pyrrolidin-1-ylbut-2-enamide
CID 71244665
(4-chloro-7-methoxyquinolin-6-yl)carbamic acid
CID 22936428
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-iodo-4-methoxybenzamide
CID 6117439

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea?
The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea (CID 141482445) is 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea.
What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea?
The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea is COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea?
The InChIKey is HMGUZRHFXQEEON-PNQUVVCRSA-N. The full InChI is InChI=1S/C24H17Cl3FN5O2/c1-35-22-11-20-15(19(7-8-29-20)31-14-5-6-18(28)17(26)9-14)10-21(22)32-24(34)33-30-12-13-3-2-4-16(25)23(13)27/h2-12H,1H3,(H,29,31)(H2,32,33,34)/b30-12+.
What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea?
1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea has a molecular weight of 532.79 g/mol, XLogP of 7.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(2,3-dichlorophenyl)methylideneamino]urea is sourced from PubChem (CID 141482445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).