2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid

C21H13Cl3F2O3 — CID 169189105

IUPAC2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2cccc(-c3cc(F)c(Cl)c(F)c3)c2)c(Cl)c1
InChIInChI=1S/C21H13Cl3F2O3/c22-16-8-14(29-10-20(27)28)9-17(23)15(16)5-11-2-1-3-12(4-11)13-6-18(25)21(24)19(26)7-13/h1-4,6-9H,5,10H2,(H,27,28)
InChIKeyNUVGFTRKYXOQLW-UHFFFAOYSA-N
MW457.69 g/mol
LogP6.65
Rot. Bonds6

About 2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid

2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid (PubChem CID 169189105) has the molecular formula C21H13Cl3F2O3 and a molecular weight of 457.69 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid
PubChem CID169189105
Molecular FormulaC21H13Cl3F2O3
Molecular Weight457.69 g/mol
Exact Mass455.99
IUPAC Name2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)c(Cc2cccc(-c3cc(F)c(Cl)c(F)c3)c2)c(Cl)c1
InChIInChI=1S/C21H13Cl3F2O3/c22-16-8-14(29-10-20(27)28)9-17(23)15(16)5-11-2-1-3-12(4-11)13-6-18(25)21(24)19(26)7-13/h1-4,6-9H,5,10H2,(H,27,28)
InChIKeyNUVGFTRKYXOQLW-UHFFFAOYSA-N
XLogP6.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.69
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189036
2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686240
2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189009
2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide
CID 176680395
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724
2-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-2-ylmethyl)phenyl]methyl]phenoxy]acetic acid
CID 155686165
2-(3-bromo-4-chloro-5-fluorophenoxy)acetic acid
CID 163279434
2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)-3-hydroxypropyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 156624344
2-[3-(2-fluorophenyl)phenoxy]acetic acid
CID 39349094
2-[3,5-dichloro-4-[[3-(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686174
2-[3,5-dichloro-4-[[3-(furan-3-ylmethyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686149
2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid
CID 169189011

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid (CID 169189105) is 2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid is O=C(O)COc1cc(Cl)c(Cc2cccc(-c3cc(F)c(Cl)c(F)c3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid?
The InChIKey is NUVGFTRKYXOQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3F2O3/c22-16-8-14(29-10-20(27)28)9-17(23)15(16)5-11-2-1-3-12(4-11)13-6-18(25)21(24)19(26)7-13/h1-4,6-9H,5,10H2,(H,27,28).
What are the key properties of 2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid has a molecular weight of 457.69 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-(4-chloro-3,5-difluorophenyl)phenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 169189105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).