(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid

C20H23ClO4 — CID 100547766

IUPAC(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1Cl
InChIInChI=1S/C20H23ClO4/c1-20(2,3)14-6-8-15(9-7-14)25-18(19(22)23)12-13-5-10-17(24-4)16(21)11-13/h5-11,18H,12H2,1-4H3,(H,22,23)/t18-/m0/s1
InChIKeyYXEOXOBVWYKVPW-SFHVURJKSA-N
MW362.85 g/mol
LogP4.72
Rot. Bonds6

About (2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid

(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid (PubChem CID 100547766) has the molecular formula C20H23ClO4 and a molecular weight of 362.85 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid
PubChem CID100547766
Molecular FormulaC20H23ClO4
Molecular Weight362.85 g/mol
Exact Mass362.13
IUPAC Name(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1Cl
InChIInChI=1S/C20H23ClO4/c1-20(2,3)14-6-8-15(9-7-14)25-18(19(22)23)12-13-5-10-17(24-4)16(21)11-13/h5-11,18H,12H2,1-4H3,(H,22,23)/t18-/m0/s1
InChIKeyYXEOXOBVWYKVPW-SFHVURJKSA-N
XLogP4.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.85
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-chloro-3-methylphenoxy)propanoic acid
CID 100547805
3-(3-chloro-4-methoxyphenyl)-2-(2-chlorophenoxy)propanoic acid
CID 133241239
3-(3-chloro-4-methoxyphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133241237
2-(4-tert-butylphenoxy)-3-(3,5-dichlorophenyl)propanoic acid
CID 133245667
(2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100545980
3-(3-chloro-4-methoxyphenyl)-2-naphthalen-1-yloxypropanoic acid
CID 133241251
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
(2R)-2-(4-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 100535777
(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544242
(2R)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
CID 100533231
(2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
CID 100533221
3-(3-chloro-4-methylphenyl)-2-phenoxypropanoic acid
CID 133245547

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid (CID 100547766) is (2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid is COc1ccc(C[C@H](Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid?
The InChIKey is YXEOXOBVWYKVPW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23ClO4/c1-20(2,3)14-6-8-15(9-7-14)25-18(19(22)23)12-13-5-10-17(24-4)16(21)11-13/h5-11,18H,12H2,1-4H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid?
(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid has a molecular weight of 362.85 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 100547766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).