methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate

C17H16Cl2O3 — CID 163934815

IUPACmethyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2O3/c1-11(17(20)21-2)13-4-6-14(7-5-13)22-10-12-3-8-15(18)16(19)9-12/h3-9,11H,10H2,1-2H3/t11-/m0/s1
InChIKeyRLUDENGDNUTEDS-NSHDSACASA-N
MW339.22 g/mol
LogP4.85
Rot. Bonds5

About methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate

methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate (PubChem CID 163934815) has the molecular formula C17H16Cl2O3 and a molecular weight of 339.22 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate
PubChem CID163934815
Molecular FormulaC17H16Cl2O3
Molecular Weight339.22 g/mol
Exact Mass338.05
IUPAC Namemethyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H16Cl2O3/c1-11(17(20)21-2)13-4-6-14(7-5-13)22-10-12-3-8-15(18)16(19)9-12/h3-9,11H,10H2,1-2H3/t11-/m0/s1
InChIKeyRLUDENGDNUTEDS-NSHDSACASA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3,4-dichlorophenyl)propanoate
CID 11402033
methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate
CID 160802839
1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propan-2-one
CID 115495361
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 22687493
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528389
methyl 2-[4-(2-hydroxypropoxy)phenyl]propanoate
CID 139911211
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
1,2-dichloro-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280207
methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate (CID 163934815) is methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate is COC(=O)[C@@H](C)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate?
The InChIKey is RLUDENGDNUTEDS-NSHDSACASA-N. The full InChI is InChI=1S/C17H16Cl2O3/c1-11(17(20)21-2)13-4-6-14(7-5-13)22-10-12-3-8-15(18)16(19)9-12/h3-9,11H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate?
methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate has a molecular weight of 339.22 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 163934815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).