4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid

C25H19ClF3NO5 — CID 158527066

IUPAC4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C25H19ClF3NO5/c26-21-6-3-16(13-20(21)25(27,28)29)12-17(31)11-15-1-4-18(5-2-15)35-19-9-10-30-22(14-19)23(32)7-8-24(33)34/h1-6,9-10,13-14H,7-8,11-12H2,(H,33,34)
InChIKeyZGVANKSUCULURW-UHFFFAOYSA-N
MW505.88 g/mol
LogP5.95
Rot. Bonds10

About 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid

4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid (PubChem CID 158527066) has the molecular formula C25H19ClF3NO5 and a molecular weight of 505.88 g/mol. Its IUPAC name is 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid
PubChem CID158527066
Molecular FormulaC25H19ClF3NO5
Molecular Weight505.88 g/mol
Exact Mass505.09
IUPAC Name4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C25H19ClF3NO5/c26-21-6-3-16(13-20(21)25(27,28)29)12-17(31)11-15-1-4-18(5-2-15)35-19-9-10-30-22(14-19)23(32)7-8-24(33)34/h1-6,9-10,13-14H,7-8,11-12H2,(H,33,34)
InChIKeyZGVANKSUCULURW-UHFFFAOYSA-N
XLogP5.95
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 68784559
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-quinoxalin-6-yloxyphenyl)propan-2-one
CID 147338407
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
1-[4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-2-pyridinyl]-2-methylpropan-1-one
CID 155148517
3-[2-[2-[2-[2-[2-[2-[[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 135390092
N'-[4-chloro-3-(trifluoromethyl)benzoyl]-4-phenoxypyridine-2-carbohydrazide
CID 141370066
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86567563
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58674628
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-(methylamino)-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one
CID 148966679
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]propan-2-one;4-[[3-methoxy-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]aniline
CID 159331613

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid (CID 158527066) is 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid?
The InChIKey is ZGVANKSUCULURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3NO5/c26-21-6-3-16(13-20(21)25(27,28)29)12-17(31)11-15-1-4-18(5-2-15)35-19-9-10-30-22(14-19)23(32)7-8-24(33)34/h1-6,9-10,13-14H,7-8,11-12H2,(H,33,34).
What are the key properties of 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid?
4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid has a molecular weight of 505.88 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]phenoxy]-2-pyridinyl]-4-oxobutanoic acid is sourced from PubChem (CID 158527066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).