2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid

C23H17Cl3F3NO5 — CID 91569534

IUPAC2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
SMILESCC(c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)C(O)(c1c[nH]c(=O)c(CCl)c1)C(F)(F)F
InChIInChI=1S/C23H17Cl3F3NO5/c1-11(22(34,23(27,28)29)13-6-12(9-24)20(31)30-10-13)16-4-2-14(7-18(16)25)35-15-3-5-17(21(32)33)19(26)8-15/h2-8,10-11,34H,9H2,1H3,(H,30,31)(H,32,33)
InChIKeyMIXGKUPYLRIASF-UHFFFAOYSA-N
MW550.74 g/mol
LogP6.46
Rot. Bonds7

About 2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid

2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (PubChem CID 91569534) has the molecular formula C23H17Cl3F3NO5 and a molecular weight of 550.74 g/mol. Its IUPAC name is 2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
PubChem CID91569534
Molecular FormulaC23H17Cl3F3NO5
Molecular Weight550.74 g/mol
Exact Mass549.01
IUPAC Name2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
SMILESCC(c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)C(O)(c1c[nH]c(=O)c(CCl)c1)C(F)(F)F
InChIInChI=1S/C23H17Cl3F3NO5/c1-11(22(34,23(27,28)29)13-6-12(9-24)20(31)30-10-13)16-4-2-14(7-18(16)25)35-15-3-5-17(21(32)33)19(26)8-15/h2-8,10-11,34H,9H2,1H3,(H,30,31)(H,32,33)
InChIKeyMIXGKUPYLRIASF-UHFFFAOYSA-N
XLogP6.46
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The IUPAC name of 2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (CID 91569534) is 2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is CC(c1ccc(Oc2ccc(C(=O)O)c(Cl)c2)cc1Cl)C(O)(c1c[nH]c(=O)c(CCl)c1)C(F)(F)F.
What is the InChIKey of 2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The InChIKey is MIXGKUPYLRIASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3F3NO5/c1-11(22(34,23(27,28)29)13-6-12(9-24)20(31)30-10-13)16-4-2-14(7-18(16)25)35-15-3-5-17(21(32)33)19(26)8-15/h2-8,10-11,34H,9H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid has a molecular weight of 550.74 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 91569534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).