(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate

C22H14ClFN2O4 — CID 135730141

IUPAC(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H14ClFN2O4/c23-14-3-10-18-19(11-14)25-20(26-21(18)27)12-29-22(28)13-1-6-16(7-2-13)30-17-8-4-15(24)5-9-17/h1-11H,12H2,(H,25,26,27)
InChIKeyYHTXKIVQDPRAIM-UHFFFAOYSA-N
MW424.82 g/mol
LogP4.86
Rot. Bonds5

About (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate (PubChem CID 135730141) has the molecular formula C22H14ClFN2O4 and a molecular weight of 424.82 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate.

Molecular Properties

Compound Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate
PubChem CID135730141
Molecular FormulaC22H14ClFN2O4
Molecular Weight424.82 g/mol
Exact Mass424.06
IUPAC Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C22H14ClFN2O4/c23-14-3-10-18-19(11-14)25-20(26-21(18)27)12-29-22(28)13-1-6-16(7-2-13)30-17-8-4-15(24)5-9-17/h1-11H,12H2,(H,25,26,27)
InChIKeyYHTXKIVQDPRAIM-UHFFFAOYSA-N
XLogP4.86
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate?
The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate (CID 135730141) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate.
What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate?
The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate is O=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate?
The InChIKey is YHTXKIVQDPRAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O4/c23-14-3-10-18-19(11-14)25-20(26-21(18)27)12-29-22(28)13-1-6-16(7-2-13)30-17-8-4-15(24)5-9-17/h1-11H,12H2,(H,25,26,27).
What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate?
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate has a molecular weight of 424.82 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate is sourced from PubChem (CID 135730141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).