ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate

C17H22ClNO5 — CID 52505583

IUPACethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCO1
InChIInChI=1S/C17H22ClNO5/c1-2-22-17(21)8-7-16(20)19-14-10-12(18)5-6-15(14)24-11-13-4-3-9-23-13/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyYKVZCQRUBMDRIV-ZDUSSCGKSA-N
MW355.82 g/mol
LogP3.18
Rot. Bonds8

About ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate

ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate (PubChem CID 52505583) has the molecular formula C17H22ClNO5 and a molecular weight of 355.82 g/mol. Its IUPAC name is ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate
PubChem CID52505583
Molecular FormulaC17H22ClNO5
Molecular Weight355.82 g/mol
Exact Mass355.12
IUPAC Nameethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCO1
InChIInChI=1S/C17H22ClNO5/c1-2-22-17(21)8-7-16(20)19-14-10-12(18)5-6-15(14)24-11-13-4-3-9-23-13/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyYKVZCQRUBMDRIV-ZDUSSCGKSA-N
XLogP3.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate with MolForge

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Related Compounds

4-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]butanamide;hydrochloride
CID 119300240
3-(2-aminophenyl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 120609593
4-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-methoxybutanamide
CID 120589868
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]acetamide;hydrochloride
CID 119743213
2-[[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976807
1-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-(2-hydroxyethyl)urea
CID 95265922
N-(5-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methoxy]propanamide
CID 94025746
4-(2,4-dichlorophenoxy)-N-[2-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 17170185
N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119743221
6-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]pyridine-2,6-dicarboxamide
CID 102561239
3-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]cyclohexane-1-carboxamide
CID 119743204

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate (CID 52505583) is ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cc(Cl)ccc1OC[C@@H]1CCCO1.
What is the InChIKey of ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate?
The InChIKey is YKVZCQRUBMDRIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22ClNO5/c1-2-22-17(21)8-7-16(20)19-14-10-12(18)5-6-15(14)24-11-13-4-3-9-23-13/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate?
ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate has a molecular weight of 355.82 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate is sourced from PubChem (CID 52505583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).