[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone

C17H20ClNO6S — CID 54528386

IUPAC[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCOCCOc1c(S(C)(=O)=O)ccc(C(=O)c2cnoc2C(C)C)c1Cl
InChIInChI=1S/C17H20ClNO6S/c1-10(2)16-12(9-19-25-16)15(20)11-5-6-13(26(4,21)22)17(14(11)18)24-8-7-23-3/h5-6,9-10H,7-8H2,1-4H3
InChIKeyYUTDJNIAQZNWLI-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.11
Rot. Bonds8

About [2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone

[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone (PubChem CID 54528386) has the molecular formula C17H20ClNO6S and a molecular weight of 401.87 g/mol. Its IUPAC name is [2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone
PubChem CID54528386
Molecular FormulaC17H20ClNO6S
Molecular Weight401.87 g/mol
Exact Mass401.07
IUPAC Name[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone
SMILESCOCCOc1c(S(C)(=O)=O)ccc(C(=O)c2cnoc2C(C)C)c1Cl
InChIInChI=1S/C17H20ClNO6S/c1-10(2)16-12(9-19-25-16)15(20)11-5-6-13(26(4,21)22)17(14(11)18)24-8-7-23-3/h5-6,9-10H,7-8H2,1-4H3
InChIKeyYUTDJNIAQZNWLI-UHFFFAOYSA-N
XLogP3.11
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-Chloro-2-methylsulfonyl-3-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 53848891
[4-Chloro-2-methylsulfonyl-3-(2,2,3,3,3-pentafluoropropoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54255560
[4-Chloro-3-(2-fluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54349812
[4-Chloro-2-methylsulfonyl-3-(1,1,1-trifluoropropan-2-yloxy)phenyl]-(1,2-oxazol-4-yl)methanone
CID 54465532
[4-Chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54492081
2-[2-Chloro-4-methylsulfonyl-3-[(3-phenyl-1,2-oxazol-5-yl)methoxy]benzoyl]cyclohexane-1,3-dione
CID 11375499
(2-Chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone
CID 15335173
(2-Chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 15452213
(8-Chloro-2,3-dihydro-1,4-benzoxathiin-5-yl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 17779390
(4-Chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18953315
[3-(2-Aminoethoxy)-2-chloro-4-methylsulfanylphenyl]-(5-ethyl-1,2-oxazol-4-yl)methanone
CID 21057628
N-[2-[2-chloro-3-(5-ethyl-1,2-oxazole-4-carbonyl)-6-methylsulfanylphenoxy]ethyl]propanamide
CID 21057630

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone (CID 54528386) is [2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone is COCCOc1c(S(C)(=O)=O)ccc(C(=O)c2cnoc2C(C)C)c1Cl.
What is the InChIKey of [2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone?
The InChIKey is YUTDJNIAQZNWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO6S/c1-10(2)16-12(9-19-25-16)15(20)11-5-6-13(26(4,21)22)17(14(11)18)24-8-7-23-3/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of [2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone?
[2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone has a molecular weight of 401.87 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(2-methoxyethoxy)-4-methylsulfonylphenyl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54528386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).