methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate

C19H21ClO4 — CID 68616300

IUPACmethyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate
SMILESCCO[C@@H](Cc1ccc(OCc2ccccc2)cc1Cl)C(=O)OC
InChIInChI=1S/C19H21ClO4/c1-3-23-18(19(21)22-2)11-15-9-10-16(12-17(15)20)24-13-14-7-5-4-6-8-14/h4-10,12,18H,3,11,13H2,1-2H3/t18-/m0/s1
InChIKeyPDYNGRHQWBHGTG-SFHVURJKSA-N
MW348.83 g/mol
LogP4.04
Rot. Bonds8

About methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate

methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate (PubChem CID 68616300) has the molecular formula C19H21ClO4 and a molecular weight of 348.83 g/mol. Its IUPAC name is methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate
PubChem CID68616300
Molecular FormulaC19H21ClO4
Molecular Weight348.83 g/mol
Exact Mass348.11
IUPAC Namemethyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate
SMILESCCO[C@@H](Cc1ccc(OCc2ccccc2)cc1Cl)C(=O)OC
InChIInChI=1S/C19H21ClO4/c1-3-23-18(19(21)22-2)11-15-9-10-16(12-17(15)20)24-13-14-7-5-4-6-8-14/h4-10,12,18H,3,11,13H2,1-2H3/t18-/m0/s1
InChIKeyPDYNGRHQWBHGTG-SFHVURJKSA-N
XLogP4.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
(2-chloro-4-phenylmethoxyphenyl)methylcarbamic acid
CID 90281986
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
methyl (2S)-2-ethoxy-3-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate
CID 69279897
(2S)-2-ethoxy-N-hydroxy-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 90468820
methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate
CID 101386396
3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 22273894
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
2-(2-ethoxy-4-phenylmethoxyphenyl)acetic acid
CID 22087415
methyl (2S)-2-amino-3-(6-phenylmethoxy-1H-indol-3-yl)propanoate
CID 94003873
ethyl 3-[2-chloro-4-(3-phenylmethoxyanilino)phenyl]propanoate
CID 143046126

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate?
The IUPAC name of methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate (CID 68616300) is methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate.
What is the SMILES notation for methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate?
The canonical SMILES for methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate is CCO[C@@H](Cc1ccc(OCc2ccccc2)cc1Cl)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate?
The InChIKey is PDYNGRHQWBHGTG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21ClO4/c1-3-23-18(19(21)22-2)11-15-9-10-16(12-17(15)20)24-13-14-7-5-4-6-8-14/h4-10,12,18H,3,11,13H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate?
methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate has a molecular weight of 348.83 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate is sourced from PubChem (CID 68616300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).