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

C18H18Cl2O4 — CID 45107281

IUPAC3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H18Cl2O4/c1-2-23-17(10-18(21)22)13-4-6-14(7-5-13)24-11-12-3-8-15(19)16(20)9-12/h3-9,17H,2,10-11H2,1H3,(H,21,22)
InChIKeyPMWAAQCQJWJKES-UHFFFAOYSA-N
MW369.24 g/mol
LogP5.12
Rot. Bonds8

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

3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 45107281) has the molecular formula C18H18Cl2O4 and a molecular weight of 369.24 g/mol. Its IUPAC name is 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
PubChem CID45107281
Molecular FormulaC18H18Cl2O4
Molecular Weight369.24 g/mol
Exact Mass368.06
IUPAC Name3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H18Cl2O4/c1-2-23-17(10-18(21)22)13-4-6-14(7-5-13)24-11-12-3-8-15(19)16(20)9-12/h3-9,17H,2,10-11H2,1H3,(H,21,22)
InChIKeyPMWAAQCQJWJKES-UHFFFAOYSA-N
XLogP5.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.24
LogP ≤ 55.12
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]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid (CID 45107281) is 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid is CCOC(CC(=O)O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is PMWAAQCQJWJKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O4/c1-2-23-17(10-18(21)22)13-4-6-14(7-5-13)24-11-12-3-8-15(19)16(20)9-12/h3-9,17H,2,10-11H2,1H3,(H,21,22).
What are the key properties of 3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid has a molecular weight of 369.24 g/mol, XLogP of 5.12, 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]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 45107281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).