ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate

C26H26ClN3O6 — CID 86601698

IUPACethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate
SMILESCCOC(=O)COc1cc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(Cl)cc3)C[C@@H]2C)on1
InChIInChI=1S/C26H26ClN3O6/c1-4-34-25(32)15-35-24-14-23(36-28-24)26(33)29-16(2)13-22(20-7-5-6-8-21(20)29)30(17(3)31)19-11-9-18(27)10-12-19/h5-12,14,16,22H,4,13,15H2,1-3H3/t16-,22+/m0/s1
InChIKeyIHTMDZQVMKCDON-KSFYIVLOSA-N
MW511.96 g/mol
LogP4.80
Rot. Bonds7

About ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate

ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate (PubChem CID 86601698) has the molecular formula C26H26ClN3O6 and a molecular weight of 511.96 g/mol. Its IUPAC name is ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate
PubChem CID86601698
Molecular FormulaC26H26ClN3O6
Molecular Weight511.96 g/mol
Exact Mass511.15
IUPAC Nameethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate
SMILESCCOC(=O)COc1cc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(Cl)cc3)C[C@@H]2C)on1
InChIInChI=1S/C26H26ClN3O6/c1-4-34-25(32)15-35-24-14-23(36-28-24)26(33)29-16(2)13-22(20-7-5-6-8-21(20)29)30(17(3)31)19-11-9-18(27)10-12-19/h5-12,14,16,22H,4,13,15H2,1-3H3/t16-,22+/m0/s1
InChIKeyIHTMDZQVMKCDON-KSFYIVLOSA-N
XLogP4.80
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.96
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-N-[1-(furan-2-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 58859796
ethyl 2-[4-[acetyl-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)amino]phenyl]acetate
CID 69425424
N-[1-[4-(3-aminopropoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 68921537
ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate
CID 68922002
N-[1-[5-(4-chlorophenyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 58859906
N-(4-chlorophenyl)-N-[1-(4-iodobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 76613782
N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68921766
3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid
CID 68921381
N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 58860007
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 58859825
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 68926318
N-[1-(furan-2-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-methylphenyl)acetamide
CID 58859938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate (CID 86601698) is ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate is CCOC(=O)COc1cc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccc(Cl)cc3)C[C@@H]2C)on1.
What is the InChIKey of ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate?
The InChIKey is IHTMDZQVMKCDON-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H26ClN3O6/c1-4-34-25(32)15-35-24-14-23(36-28-24)26(33)29-16(2)13-22(20-7-5-6-8-21(20)29)30(17(3)31)19-11-9-18(27)10-12-19/h5-12,14,16,22H,4,13,15H2,1-3H3/t16-,22+/m0/s1.
What are the key properties of ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate?
ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate has a molecular weight of 511.96 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,2-oxazol-3-yl]oxy]acetate is sourced from PubChem (CID 86601698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).