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

C18H17Cl2FO4 — CID 58172998

IUPAC3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C18H17Cl2FO4/c1-2-24-17(9-18(22)23)12-4-6-16(15(21)8-12)25-10-11-3-5-13(19)14(20)7-11/h3-8,17H,2,9-10H2,1H3,(H,22,23)
InChIKeyDDQCXCZKRSHJRG-UHFFFAOYSA-N
MW387.23 g/mol
LogP5.26
Rot. Bonds8

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

3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid (PubChem CID 58172998) has the molecular formula C18H17Cl2FO4 and a molecular weight of 387.23 g/mol. Its IUPAC name is 3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid
PubChem CID58172998
Molecular FormulaC18H17Cl2FO4
Molecular Weight387.23 g/mol
Exact Mass386.05
IUPAC Name3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C18H17Cl2FO4/c1-2-24-17(9-18(22)23)12-4-6-16(15(21)8-12)25-10-11-3-5-13(19)14(20)7-11/h3-8,17H,2,9-10H2,1H3,(H,22,23)
InChIKeyDDQCXCZKRSHJRG-UHFFFAOYSA-N
XLogP5.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.23
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid?
The IUPAC name of 3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid (CID 58172998) is 3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid is CCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(F)c1.
What is the InChIKey of 3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid?
The InChIKey is DDQCXCZKRSHJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FO4/c1-2-24-17(9-18(22)23)12-4-6-16(15(21)8-12)25-10-11-3-5-13(19)14(20)7-11/h3-8,17H,2,9-10H2,1H3,(H,22,23).
What are the key properties of 3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid?
3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid has a molecular weight of 387.23 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dichlorophenyl)methoxy]-3-fluorophenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 58172998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).