2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid

C23H17ClFN3O3 — CID 141203089

IUPAC2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
SMILESO=C(O)Cc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C23H17ClFN3O3/c24-19-11-17(5-7-21(19)31-12-15-2-1-3-16(25)8-15)28-23-18-9-14(10-22(29)30)4-6-20(18)26-13-27-23/h1-9,11,13H,10,12H2,(H,29,30)(H,26,27,28)
InChIKeyIZSWJHQNLPZUJK-UHFFFAOYSA-N
MW437.86 g/mol
LogP5.37
Rot. Bonds7

About 2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid

2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid (PubChem CID 141203089) has the molecular formula C23H17ClFN3O3 and a molecular weight of 437.86 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
PubChem CID141203089
Molecular FormulaC23H17ClFN3O3
Molecular Weight437.86 g/mol
Exact Mass437.09
IUPAC Name2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
SMILESO=C(O)Cc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C23H17ClFN3O3/c24-19-11-17(5-7-21(19)31-12-15-2-1-3-16(25)8-15)28-23-18-9-14(10-22(29)30)4-6-20(18)26-13-27-23/h1-9,11,13H,10,12H2,(H,29,30)(H,26,27,28)
InChIKeyIZSWJHQNLPZUJK-UHFFFAOYSA-N
XLogP5.37
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.86
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol
CID 67504239
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522
1-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]prop-2-en-1-ol
CID 130348270
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 25025793
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide
CID 11699271
1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]but-2-yn-1-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine
CID 160736344
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 71662570
4-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-N-(2,3-dihydro-1H-pyrrol-5-yl)quinazoline-4,6-diamine
CID 141281338
N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-3-methylbut-2-enamide
CID 11562990
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]quinazolin-4-amine
CID 159657362

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid?
The IUPAC name of 2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid (CID 141203089) is 2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid?
The canonical SMILES for 2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid is O=C(O)Cc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.
What is the InChIKey of 2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid?
The InChIKey is IZSWJHQNLPZUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O3/c24-19-11-17(5-7-21(19)31-12-15-2-1-3-16(25)8-15)28-23-18-9-14(10-22(29)30)4-6-20(18)26-13-27-23/h1-9,11,13H,10,12H2,(H,29,30)(H,26,27,28).
What are the key properties of 2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid?
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid has a molecular weight of 437.86 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid is sourced from PubChem (CID 141203089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).