[(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate

C17H13ClN2O2 — CID 102043208

IUPAC[(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)c1ncc2cc(Cl)ccc2n1
InChIInChI=1S/C17H13ClN2O2/c1-11(21)22-16(12-5-3-2-4-6-12)17-19-10-13-9-14(18)7-8-15(13)20-17/h2-10,16H,1H3/t16-/m0/s1
InChIKeyMLUSZHGWTFCIMD-INIZCTEOSA-N
MW312.76 g/mol
LogP3.94
Rot. Bonds3

About [(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate

[(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate (PubChem CID 102043208) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is [(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate.

Molecular Properties

Compound Name[(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate
PubChem CID102043208
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name[(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate
SMILESCC(=O)O[C@@H](c1ccccc1)c1ncc2cc(Cl)ccc2n1
InChIInChI=1S/C17H13ClN2O2/c1-11(21)22-16(12-5-3-2-4-6-12)17-19-10-13-9-14(18)7-8-15(13)20-17/h2-10,16H,1H3/t16-/m0/s1
InChIKeyMLUSZHGWTFCIMD-INIZCTEOSA-N
XLogP3.94
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate?
The IUPAC name of [(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate (CID 102043208) is [(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate.
What is the SMILES notation for [(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate?
The canonical SMILES for [(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate is CC(=O)O[C@@H](c1ccccc1)c1ncc2cc(Cl)ccc2n1.
What is the InChIKey of [(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate?
The InChIKey is MLUSZHGWTFCIMD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-11(21)22-16(12-5-3-2-4-6-12)17-19-10-13-9-14(18)7-8-15(13)20-17/h2-10,16H,1H3/t16-/m0/s1.
What are the key properties of [(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate?
[(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate has a molecular weight of 312.76 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(6-chloroquinazolin-2-yl)-phenylmethyl] acetate is sourced from PubChem (CID 102043208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).