3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid

C19H20Cl2O5 — CID 58172984

IUPAC3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C19H20Cl2O5/c1-3-25-18(10-19(22)23)14-6-5-13(9-17(14)24-2)26-11-12-4-7-15(20)16(21)8-12/h4-9,18H,3,10-11H2,1-2H3,(H,22,23)
InChIKeyFFLSYGDTCBXIDC-UHFFFAOYSA-N
MW399.27 g/mol
LogP5.13
Rot. Bonds9

About 3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid

3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid (PubChem CID 58172984) has the molecular formula C19H20Cl2O5 and a molecular weight of 399.27 g/mol. Its IUPAC name is 3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid
PubChem CID58172984
Molecular FormulaC19H20Cl2O5
Molecular Weight399.27 g/mol
Exact Mass398.07
IUPAC Name3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C19H20Cl2O5/c1-3-25-18(10-19(22)23)14-6-5-13(9-17(14)24-2)26-11-12-4-7-15(20)16(21)8-12/h4-9,18H,3,10-11H2,1-2H3,(H,22,23)
InChIKeyFFLSYGDTCBXIDC-UHFFFAOYSA-N
XLogP5.13
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.27
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid?
The IUPAC name of 3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid (CID 58172984) is 3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid is CCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of 3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid?
The InChIKey is FFLSYGDTCBXIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2O5/c1-3-25-18(10-19(22)23)14-6-5-13(9-17(14)24-2)26-11-12-4-7-15(20)16(21)8-12/h4-9,18H,3,10-11H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid?
3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid has a molecular weight of 399.27 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dichlorophenyl)methoxy]-2-methoxyphenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 58172984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).