ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate

C20H20ClNO5 — CID 135055215

IUPACethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate
SMILESCCOC(=O)[C@@H](O)C/C(=N/C(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO5/c1-2-26-19(24)18(23)12-17(15-8-10-16(21)11-9-15)22-20(25)27-13-14-6-4-3-5-7-14/h3-11,18,23H,2,12-13H2,1H3/b22-17-/t18-/m0/s1
InChIKeyRPQGWJLWXDNSNB-LSOGNMMWSA-N
MW389.84 g/mol
LogP3.78
Rot. Bonds7

About ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate

ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate (PubChem CID 135055215) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate.

Molecular Properties

Compound Nameethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate
PubChem CID135055215
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Nameethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate
SMILESCCOC(=O)[C@@H](O)C/C(=N/C(=O)OCc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO5/c1-2-26-19(24)18(23)12-17(15-8-10-16(21)11-9-15)22-20(25)27-13-14-6-4-3-5-7-14/h3-11,18,23H,2,12-13H2,1H3/b22-17-/t18-/m0/s1
InChIKeyRPQGWJLWXDNSNB-LSOGNMMWSA-N
XLogP3.78
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (4Z)-2-hydroxy-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 58839402
ethyl (2S,3R,4Z)-4-(4-chlorophenyl)-2-hydroxy-3-methyl-4-phenylmethoxycarbonyliminobutanoate
CID 135054702
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
[(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid
CID 174204052
benzyl (2S,4Z)-2-(dodecanoylamino)-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 135054545
benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 58237519
3-(4-chlorophenyl)-2-phenylmethoxycarbonyliminopropanoic acid
CID 91114768
benzyl N-(3-oxo-1-phenylpropylidene)carbamate
CID 90784447
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
benzyl 2-hydroxydecanoate
CID 139390218
benzyl (NZ)-N-[(3R)-3-hydroxy-3-methyl-4-oxo-1-phenylpentylidene]carbamate
CID 177423716

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate?
The IUPAC name of ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate (CID 135055215) is ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate.
What is the SMILES notation for ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate?
The canonical SMILES for ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate is CCOC(=O)[C@@H](O)C/C(=N/C(=O)OCc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate?
The InChIKey is RPQGWJLWXDNSNB-LSOGNMMWSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-2-26-19(24)18(23)12-17(15-8-10-16(21)11-9-15)22-20(25)27-13-14-6-4-3-5-7-14/h3-11,18,23H,2,12-13H2,1H3/b22-17-/t18-/m0/s1.
What are the key properties of ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate?
ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate has a molecular weight of 389.84 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate is sourced from PubChem (CID 135055215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).