2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol

C25H23ClFN3O2 — CID 44532485

IUPAC2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol
SMILESCOCCNCc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1
InChIInChI=1S/C25H23ClFN3O2/c1-32-10-9-28-15-16-3-2-4-17(11-16)18-5-6-19-22(7-8-29-23(19)12-18)30-24-14-25(31)20(26)13-21(24)27/h2-8,11-14,28,31H,9-10,15H2,1H3,(H,29,30)
InChIKeyURIKZWGHHSXACD-UHFFFAOYSA-N
MW451.93 g/mol
LogP5.88
Rot. Bonds8

About 2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol

2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol (PubChem CID 44532485) has the molecular formula C25H23ClFN3O2 and a molecular weight of 451.93 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol
PubChem CID44532485
Molecular FormulaC25H23ClFN3O2
Molecular Weight451.93 g/mol
Exact Mass451.15
IUPAC Name2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol
SMILESCOCCNCc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1
InChIInChI=1S/C25H23ClFN3O2/c1-32-10-9-28-15-16-3-2-4-17(11-16)18-5-6-19-22(7-8-29-23(19)12-18)30-24-14-25(31)20(26)13-21(24)27/h2-8,11-14,28,31H,9-10,15H2,1H3,(H,29,30)
InChIKeyURIKZWGHHSXACD-UHFFFAOYSA-N
XLogP5.88
TPSA66.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 25023826
CID 25023826
CID 164624396
CID 164624396
CID 44532439
CID 44532439
CID 44532467
CID 44532467
CID 44532486
CID 44532486
CID 44532488
CID 44532488
CID 44532489
CID 44532489
CID 44532490
CID 44532490
CID 44532491
CID 44532491
CID 44532497
CID 44532497
CID 44532534
CID 44532534
CID 164623374
CID 164623374

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol?
The IUPAC name of 2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol (CID 44532485) is 2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol.
What is the SMILES notation for 2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol?
The canonical SMILES for 2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol is COCCNCc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1.
What is the InChIKey of 2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol?
The InChIKey is URIKZWGHHSXACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O2/c1-32-10-9-28-15-16-3-2-4-17(11-16)18-5-6-19-22(7-8-29-23(19)12-18)30-24-14-25(31)20(26)13-21(24)27/h2-8,11-14,28,31H,9-10,15H2,1H3,(H,29,30).
What are the key properties of 2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol?
2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol has a molecular weight of 451.93 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[[7-[3-[(2-methoxyethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol is sourced from PubChem (CID 44532485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).