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

C24H19ClFN5O3 — CID 141482444

IUPAC1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
SMILESCOc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C24H19ClFN5O3/c1-34-23-12-21-17(20(8-9-27-21)29-15-4-7-19(26)18(25)10-15)11-22(23)30-24(33)31-28-13-14-2-5-16(32)6-3-14/h2-13,32H,1H3,(H,27,29)(H2,30,31,33)/b28-13+
InChIKeyTZWQBYRTIYBEGQ-XODNFHPESA-N
MW479.90 g/mol
LogP5.64
Rot. Bonds6

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

1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea (PubChem CID 141482444) has the molecular formula C24H19ClFN5O3 and a molecular weight of 479.90 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
PubChem CID141482444
Molecular FormulaC24H19ClFN5O3
Molecular Weight479.90 g/mol
Exact Mass479.12
IUPAC Name1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
SMILESCOc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C24H19ClFN5O3/c1-34-23-12-21-17(20(8-9-27-21)29-15-4-7-19(26)18(25)10-15)11-22(23)30-24(33)31-28-13-14-2-5-16(32)6-3-14/h2-13,32H,1H3,(H,27,29)(H2,30,31,33)/b28-13+
InChIKeyTZWQBYRTIYBEGQ-XODNFHPESA-N
XLogP5.64
TPSA107.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.90
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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)-(2,3-dichlorophenyl)methylideneamino]urea
CID 141482445
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
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
1-(4-chlorophenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 682276
N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 86578782
4-(3-chloroanilino)-7-methoxyquinolin-6-ol
CID 25000015
(4-chloro-7-methoxyquinolin-6-yl)carbamic acid
CID 22936428
N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinolin-4-amine
CID 161322524
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(diethylamino)-2-fluorobut-2-enamide
CID 140723094

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea (CID 141482444) is 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea is COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)N/N=C/c1ccc(O)cc1.
What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
The InChIKey is TZWQBYRTIYBEGQ-XODNFHPESA-N. The full InChI is InChI=1S/C24H19ClFN5O3/c1-34-23-12-21-17(20(8-9-27-21)29-15-4-7-19(26)18(25)10-15)11-22(23)30-24(33)31-28-13-14-2-5-16(32)6-3-14/h2-13,32H,1H3,(H,27,29)(H2,30,31,33)/b28-13+.
What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea?
1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea has a molecular weight of 479.90 g/mol, XLogP of 5.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinolin-6-yl]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 141482444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).