3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid

C18H19ClO4 — CID 122185436

IUPAC3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H19ClO4/c1-2-22-17(11-18(20)21)14-6-8-16(9-7-14)23-12-13-4-3-5-15(19)10-13/h3-10,17H,2,11-12H2,1H3,(H,20,21)
InChIKeySMPHVYRQSMPMBE-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.47
Rot. Bonds8

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

3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 122185436) has the molecular formula C18H19ClO4 and a molecular weight of 334.80 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
PubChem CID122185436
Molecular FormulaC18H19ClO4
Molecular Weight334.80 g/mol
Exact Mass334.10
IUPAC Name3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H19ClO4/c1-2-22-17(11-18(20)21)14-6-8-16(9-7-14)23-12-13-4-3-5-15(19)10-13/h3-10,17H,2,11-12H2,1H3,(H,20,21)
InChIKeySMPHVYRQSMPMBE-UHFFFAOYSA-N
XLogP4.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of 3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid (CID 122185436) is 3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid is CCOC(CC(=O)O)c1ccc(OCc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is SMPHVYRQSMPMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4/c1-2-22-17(11-18(20)21)14-6-8-16(9-7-14)23-12-13-4-3-5-15(19)10-13/h3-10,17H,2,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid has a molecular weight of 334.80 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 122185436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).