2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid

C16H14Cl3NO3 — CID 69242740

IUPAC2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid
SMILESCNc1cc(Cl)cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1
InChIInChI=1S/C16H14Cl3NO3/c1-20-12-3-10(2-11(17)7-12)8-23-16-13(18)4-9(5-14(16)19)6-15(21)22/h2-5,7,20H,6,8H2,1H3,(H,21,22)
InChIKeyAPYFLITWOWFACT-UHFFFAOYSA-N
MW374.65 g/mol
LogP4.89
Rot. Bonds6

About 2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid

2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid (PubChem CID 69242740) has the molecular formula C16H14Cl3NO3 and a molecular weight of 374.65 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid
PubChem CID69242740
Molecular FormulaC16H14Cl3NO3
Molecular Weight374.65 g/mol
Exact Mass373.00
IUPAC Name2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid
SMILESCNc1cc(Cl)cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1
InChIInChI=1S/C16H14Cl3NO3/c1-20-12-3-10(2-11(17)7-12)8-23-16-13(18)4-9(5-14(16)19)6-15(21)22/h2-5,7,20H,6,8H2,1H3,(H,21,22)
InChIKeyAPYFLITWOWFACT-UHFFFAOYSA-N
XLogP4.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.65
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid (CID 69242740) is 2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid is CNc1cc(Cl)cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is APYFLITWOWFACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NO3/c1-20-12-3-10(2-11(17)7-12)8-23-16-13(18)4-9(5-14(16)19)6-15(21)22/h2-5,7,20H,6,8H2,1H3,(H,21,22).
What are the key properties of 2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid?
2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 374.65 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 69242740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).