2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid

C19H18Cl2O5 — CID 70021605

IUPAC2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C19H18Cl2O5/c1-2-25-19(24)14(18(22)23)10-12-6-8-13(9-7-12)26-11-15-16(20)4-3-5-17(15)21/h3-9,14H,2,10-11H2,1H3,(H,22,23)
InChIKeyKZZXCHLOIYNBQC-UHFFFAOYSA-N
MW397.25 g/mol
LogP4.38
Rot. Bonds8

About 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid

2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid (PubChem CID 70021605) has the molecular formula C19H18Cl2O5 and a molecular weight of 397.25 g/mol. Its IUPAC name is 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid
PubChem CID70021605
Molecular FormulaC19H18Cl2O5
Molecular Weight397.25 g/mol
Exact Mass396.05
IUPAC Name2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C19H18Cl2O5/c1-2-25-19(24)14(18(22)23)10-12-6-8-13(9-7-12)26-11-15-16(20)4-3-5-17(15)21/h3-9,14H,2,10-11H2,1H3,(H,22,23)
InChIKeyKZZXCHLOIYNBQC-UHFFFAOYSA-N
XLogP4.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 56777094
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid
CID 20758732
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528329
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
3-[5-(carboxymethyl)-2-chloroanilino]-2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-oxopropanoic acid
CID 70039341
diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
CID 174424237
1,3-dichloro-2-[(4-ethylphenoxy)methyl]benzene;ethane
CID 142233914
1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-methylpropan-2-amine
CID 115494711
1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 61496605
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid (CID 70021605) is 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid is CCOC(=O)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid?
The InChIKey is KZZXCHLOIYNBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O5/c1-2-25-19(24)14(18(22)23)10-12-6-8-13(9-7-12)26-11-15-16(20)4-3-5-17(15)21/h3-9,14H,2,10-11H2,1H3,(H,22,23).
What are the key properties of 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid?
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid has a molecular weight of 397.25 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 70021605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).