7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

C25H23ClN2O3 — CID 135910955

IUPAC7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCCOc1ccc(C2C3=C(CC(c4ccc(Cl)cc4)CC3=O)Nc3onc(C)c32)cc1
InChIInChI=1S/C25H23ClN2O3/c1-3-30-19-10-6-16(7-11-19)23-22-14(2)28-31-25(22)27-20-12-17(13-21(29)24(20)23)15-4-8-18(26)9-5-15/h4-11,17,23,27H,3,12-13H2,1-2H3
InChIKeyAHLJQHUISPHXIK-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.99
Rot. Bonds4

About 7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 135910955) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
PubChem CID135910955
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
SMILESCCOc1ccc(C2C3=C(CC(c4ccc(Cl)cc4)CC3=O)Nc3onc(C)c32)cc1
InChIInChI=1S/C25H23ClN2O3/c1-3-30-19-10-6-16(7-11-19)23-22-14(2)28-31-25(22)27-20-12-17(13-21(29)24(20)23)15-4-8-18(26)9-5-15/h4-11,17,23,27H,3,12-13H2,1-2H3
InChIKeyAHLJQHUISPHXIK-UHFFFAOYSA-N
XLogP5.99
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,7S)-7-(4-chlorophenyl)-3-methyl-4-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911238
7-(4-chlorophenyl)-3-methyl-4-phenyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910946
(4R,7S)-4-(4-ethoxyphenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 136689540
(4R,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911276
(4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911275
(4R,7R)-7-(4-chlorophenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911284
(4R,7R)-4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911328
(4S,7S)-7-(4-chlorophenyl)-3-methyl-4-(2-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135911245
4-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135653540
7-(4-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135998982
7-(4-chlorophenyl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135910960
methyl 4-[(4S,7S)-7-(4-methoxyphenyl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-4-yl]benzoate
CID 136746406

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The IUPAC name of 7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 135910955) is 7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for 7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The canonical SMILES for 7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is CCOc1ccc(C2C3=C(CC(c4ccc(Cl)cc4)CC3=O)Nc3onc(C)c32)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
The InChIKey is AHLJQHUISPHXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-3-30-19-10-6-16(7-11-19)23-22-14(2)28-31-25(22)27-20-12-17(13-21(29)24(20)23)15-4-8-18(26)9-5-15/h4-11,17,23,27H,3,12-13H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?
7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 434.92 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-4-(4-ethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135910955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).