(2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid

C20H19Cl3O5 — CID 124822943

IUPAC(2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid
SMILESCO[C@H](C[C@H](C)C(=O)Oc1cc(Cl)ccc1Cc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C20H19Cl3O5/c1-11(7-18(27-2)19(24)25)20(26)28-17-10-15(22)6-4-13(17)8-12-3-5-14(21)9-16(12)23/h3-6,9-11,18H,7-8H2,1-2H3,(H,24,25)/t11-,18+/m0/s1
InChIKeyZKFBRKHIPWOLIH-BBATYDOGSA-N
MW445.73 g/mol
LogP5.27
Rot. Bonds8

About (2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid

(2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid (PubChem CID 124822943) has the molecular formula C20H19Cl3O5 and a molecular weight of 445.73 g/mol. Its IUPAC name is (2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid
PubChem CID124822943
Molecular FormulaC20H19Cl3O5
Molecular Weight445.73 g/mol
Exact Mass444.03
IUPAC Name(2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid
SMILESCO[C@H](C[C@H](C)C(=O)Oc1cc(Cl)ccc1Cc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C20H19Cl3O5/c1-11(7-18(27-2)19(24)25)20(26)28-17-10-15(22)6-4-13(17)8-12-3-5-14(21)9-16(12)23/h3-6,9-11,18H,7-8H2,1-2H3,(H,24,25)/t11-,18+/m0/s1
InChIKeyZKFBRKHIPWOLIH-BBATYDOGSA-N
XLogP5.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(2,4-dichlorophenyl)-2-methoxypropanoic acid
CID 99924303
3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]-2-methoxypropanoic acid
CID 106109635
(2S)-3-amino-2-(2,5-dichlorophenoxy)propanoic acid;hydrochloride
CID 68946272
3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116553435
4-(2,4-dichlorophenyl)-2,3-dimethylbutanoic acid
CID 81008936
4-amino-1-(2,4-dichlorophenyl)-3-methylbutan-2-one
CID 116564374
3-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 62675142
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
(2S)-3-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanoic acid
CID 100539625
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527254
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263877
(2R)-2-amino-N-[2-(2,4-dichlorophenyl)ethyl]propanamide;hydrochloride
CID 119263879

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid?
The IUPAC name of (2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid (CID 124822943) is (2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for (2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid?
The canonical SMILES for (2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid is CO[C@H](C[C@H](C)C(=O)Oc1cc(Cl)ccc1Cc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid?
The InChIKey is ZKFBRKHIPWOLIH-BBATYDOGSA-N. The full InChI is InChI=1S/C20H19Cl3O5/c1-11(7-18(27-2)19(24)25)20(26)28-17-10-15(22)6-4-13(17)8-12-3-5-14(21)9-16(12)23/h3-6,9-11,18H,7-8H2,1-2H3,(H,24,25)/t11-,18+/m0/s1.
What are the key properties of (2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid?
(2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid has a molecular weight of 445.73 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5-[5-chloro-2-[(2,4-dichlorophenyl)methyl]phenoxy]-2-methoxy-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 124822943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).