3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid

C24H20Cl2F3NO5 — CID 59508561

IUPAC3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
SMILESCc1cc([C@@](O)([C@@H](C)c2ccc(Oc3ccc(C(=O)O)cc3Cl)cc2Cl)C(F)(F)F)cn(C)c1=O
InChIInChI=1S/C24H20Cl2F3NO5/c1-12-8-15(11-30(3)21(12)31)23(34,24(27,28)29)13(2)17-6-5-16(10-18(17)25)35-20-7-4-14(22(32)33)9-19(20)26/h4-11,13,34H,1-3H3,(H,32,33)/t13-,23-/m0/s1
InChIKeyUEKJMPPSZPXRGX-NPMABZOXSA-N
MW530.33 g/mol
LogP6.04
Rot. Bonds6

About 3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid

3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (PubChem CID 59508561) has the molecular formula C24H20Cl2F3NO5 and a molecular weight of 530.33 g/mol. Its IUPAC name is 3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
PubChem CID59508561
Molecular FormulaC24H20Cl2F3NO5
Molecular Weight530.33 g/mol
Exact Mass529.07
IUPAC Name3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
SMILESCc1cc([C@@](O)([C@@H](C)c2ccc(Oc3ccc(C(=O)O)cc3Cl)cc2Cl)C(F)(F)F)cn(C)c1=O
InChIInChI=1S/C24H20Cl2F3NO5/c1-12-8-15(11-30(3)21(12)31)23(34,24(27,28)29)13(2)17-6-5-16(10-18(17)25)35-20-7-4-14(22(32)33)9-19(20)26/h4-11,13,34H,1-3H3,(H,32,33)/t13-,23-/m0/s1
InChIKeyUEKJMPPSZPXRGX-NPMABZOXSA-N
XLogP6.04
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.33
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid (CID 59508561) is 3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is Cc1cc([C@@](O)([C@@H](C)c2ccc(Oc3ccc(C(=O)O)cc3Cl)cc2Cl)C(F)(F)F)cn(C)c1=O.
What is the InChIKey of 3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
The InChIKey is UEKJMPPSZPXRGX-NPMABZOXSA-N. The full InChI is InChI=1S/C24H20Cl2F3NO5/c1-12-8-15(11-30(3)21(12)31)23(34,24(27,28)29)13(2)17-6-5-16(10-18(17)25)35-20-7-4-14(22(32)33)9-19(20)26/h4-11,13,34H,1-3H3,(H,32,33)/t13-,23-/m0/s1.
What are the key properties of 3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid?
3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid has a molecular weight of 530.33 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 59508561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).