[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C20H17ClN2O4 — CID 8646682

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccccc1-c1noc(COC(=O)[C@@H]2COc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C20H17ClN2O4/c1-12-4-2-3-5-16(12)19-22-18(27-23-19)11-26-20(24)14-8-13-9-15(21)6-7-17(13)25-10-14/h2-7,9,14H,8,10-11H2,1H3/t14-/m0/s1
InChIKeyNKQWOFPDQLAHKG-AWEZNQCLSA-N
MW384.82 g/mol
LogP3.99
Rot. Bonds4

About [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8646682) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8646682
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccccc1-c1noc(COC(=O)[C@@H]2COc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C20H17ClN2O4/c1-12-4-2-3-5-16(12)19-22-18(27-23-19)11-26-20(24)14-8-13-9-15(21)6-7-17(13)25-10-14/h2-7,9,14H,8,10-11H2,1H3/t14-/m0/s1
InChIKeyNKQWOFPDQLAHKG-AWEZNQCLSA-N
XLogP3.99
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 99799876
[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 102563561
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406948
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647223
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dichlorophenyl)acetate
CID 8013406
2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640365
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8651166
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643120
(1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 27344350
(2-benzamido-2-oxoethyl) 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420732

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8646682) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is Cc1ccccc1-c1noc(COC(=O)[C@@H]2COc3ccc(Cl)cc3C2)n1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is NKQWOFPDQLAHKG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-12-4-2-3-5-16(12)19-22-18(27-23-19)11-26-20(24)14-8-13-9-15(21)6-7-17(13)25-10-14/h2-7,9,14H,8,10-11H2,1H3/t14-/m0/s1.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8646682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).