3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid

C25H19ClO4 — CID 133241367

IUPAC3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid
SMILESO=C(O)C(Cc1cc(Cl)ccc1Oc1ccccc1)Oc1ccc2ccccc2c1
InChIInChI=1S/C25H19ClO4/c26-20-11-13-23(29-21-8-2-1-3-9-21)19(14-20)16-24(25(27)28)30-22-12-10-17-6-4-5-7-18(17)15-22/h1-15,24H,16H2,(H,27,28)
InChIKeySTEARFFISPNOHM-UHFFFAOYSA-N
MW418.88 g/mol
LogP6.36
Rot. Bonds7

About 3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid

3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid (PubChem CID 133241367) has the molecular formula C25H19ClO4 and a molecular weight of 418.88 g/mol. Its IUPAC name is 3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid
PubChem CID133241367
Molecular FormulaC25H19ClO4
Molecular Weight418.88 g/mol
Exact Mass418.10
IUPAC Name3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid
SMILESO=C(O)C(Cc1cc(Cl)ccc1Oc1ccccc1)Oc1ccc2ccccc2c1
InChIInChI=1S/C25H19ClO4/c26-20-11-13-23(29-21-8-2-1-3-9-21)19(14-20)16-24(25(27)28)30-22-12-10-17-6-4-5-7-18(17)15-22/h1-15,24H,16H2,(H,27,28)
InChIKeySTEARFFISPNOHM-UHFFFAOYSA-N
XLogP6.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 133241354
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100550282
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100550207
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 100550322
(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 100550157
3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 133241357
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100550176
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100550251
3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 133245510
(2S)-3-(4-chloro-2-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100537301
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-propoxypropanoic acid
CID 100550485
(2R)-2-naphthalen-2-yloxy-3-(4-phenoxyphenyl)propanoic acid
CID 100545011

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid?
The IUPAC name of 3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid (CID 133241367) is 3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid.
What is the SMILES notation for 3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid?
The canonical SMILES for 3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid is O=C(O)C(Cc1cc(Cl)ccc1Oc1ccccc1)Oc1ccc2ccccc2c1.
What is the InChIKey of 3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid?
The InChIKey is STEARFFISPNOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClO4/c26-20-11-13-23(29-21-8-2-1-3-9-21)19(14-20)16-24(25(27)28)30-22-12-10-17-6-4-5-7-18(17)15-22/h1-15,24H,16H2,(H,27,28).
What are the key properties of 3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid?
3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid has a molecular weight of 418.88 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-phenoxyphenyl)-2-naphthalen-2-yloxypropanoic acid is sourced from PubChem (CID 133241367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).