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

C21H16BClFN3O3 — CID 21071164

IUPAC[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
SMILESOB(O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C21H16BClFN3O3/c23-18-10-16(5-7-20(18)30-11-13-2-1-3-15(24)8-13)27-21-17-9-14(22(28)29)4-6-19(17)25-12-26-21/h1-10,12,28-29H,11H2,(H,25,26,27)
InChIKeyAMIPECRUOOTPJR-UHFFFAOYSA-N
MW423.64 g/mol
LogP3.42
Rot. Bonds6

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

[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid (PubChem CID 21071164) has the molecular formula C21H16BClFN3O3 and a molecular weight of 423.64 g/mol. Its IUPAC name is [4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid.

Molecular Properties

Compound Name[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
PubChem CID21071164
Molecular FormulaC21H16BClFN3O3
Molecular Weight423.64 g/mol
Exact Mass423.10
IUPAC Name[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
SMILESOB(O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C21H16BClFN3O3/c23-18-10-16(5-7-20(18)30-11-13-2-1-3-15(24)8-13)27-21-17-9-14(22(28)29)4-6-19(17)25-12-26-21/h1-10,12,28-29H,11H2,(H,25,26,27)
InChIKeyAMIPECRUOOTPJR-UHFFFAOYSA-N
XLogP3.42
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.64
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
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
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-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-quinolin-5-ylquinazolin-4-amine
CID 71662068
4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine
CID 141177104
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-(ethylamino)ethoxy]quinazoline-4,6-diamine
CID 91302522
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-propan-2-yloxyiminomethyl]quinazolin-4-amine
CID 11856291
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

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid?
The IUPAC name of [4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid (CID 21071164) is [4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid.
What is the SMILES notation for [4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid?
The canonical SMILES for [4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid is OB(O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.
What is the InChIKey of [4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid?
The InChIKey is AMIPECRUOOTPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BClFN3O3/c23-18-10-16(5-7-20(18)30-11-13-2-1-3-15(24)8-13)27-21-17-9-14(22(28)29)4-6-19(17)25-12-26-21/h1-10,12,28-29H,11H2,(H,25,26,27).
What are the key properties of [4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid?
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid has a molecular weight of 423.64 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid is sourced from PubChem (CID 21071164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).