methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate

C16H15ClN2O3 — CID 90317491

IUPACmethyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(Cl)nc3c2CCCC3)cc1
InChIInChI=1S/C16H15ClN2O3/c1-21-15(20)10-6-8-11(9-7-10)22-14-12-4-2-3-5-13(12)18-16(17)19-14/h6-9H,2-5H2,1H3
InChIKeyQEXLFHVIOVMFBY-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.59
Rot. Bonds3

About methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate

methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate (PubChem CID 90317491) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate
PubChem CID90317491
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Namemethyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2nc(Cl)nc3c2CCCC3)cc1
InChIInChI=1S/C16H15ClN2O3/c1-21-15(20)10-6-8-11(9-7-10)22-14-12-4-2-3-5-13(12)18-16(17)19-14/h6-9H,2-5H2,1H3
InChIKeyQEXLFHVIOVMFBY-UHFFFAOYSA-N
XLogP3.59
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate with MolForge

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Related Compounds

methyl 4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidin-4-yl]oxy}benzoate
CID 658411
Ethyl 4-(2-chloro-6-methylpyrimidin-4-yloxy)benzoate
CID 1929655
Methyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
CID 705813
4-[(2,6-Diphenyl-4-pyrimidinyl)oxy]benzaldehyde
CID 1082031
Methyl 4-((2-(benzylamino)-6-methylpyrimidin-4-yl)oxy)benzoate
CID 659862
1-(4-((2-(Benzylamino)-6-methylpyrimidin-4-yl)oxy)phenyl)ethanone
CID 721063
Methyl 4-((4-carbamoyl-6-phenylpyrimidin-2-yl)oxy)benzoate
CID 947334
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 3-methylbenzenecarboxylate
CID 1474910
Ethyl 4-[(4,6-dimethoxy-2-pyrimidinyl)oxy]benzenecarboxylate
CID 3494146
Ethyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
CID 718387
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 4-chlorobenzenecarboxylate
CID 1474906
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 2-chlorobenzenecarboxylate
CID 1474907

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate?
The IUPAC name of methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate (CID 90317491) is methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate.
What is the SMILES notation for methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate?
The canonical SMILES for methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate is COC(=O)c1ccc(Oc2nc(Cl)nc3c2CCCC3)cc1.
What is the InChIKey of methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate?
The InChIKey is QEXLFHVIOVMFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-21-15(20)10-6-8-11(9-7-10)22-14-12-4-2-3-5-13(12)18-16(17)19-14/h6-9H,2-5H2,1H3.
What are the key properties of methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate?
methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate has a molecular weight of 318.76 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]benzoate is sourced from PubChem (CID 90317491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).