2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid

C20H20ClNO4 — CID 11530882

IUPAC2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid
SMILESCc1cc(-c2cc(Cl)ccc2OCC(=O)O)ccc1C(=O)N1CCCC1
InChIInChI=1S/C20H20ClNO4/c1-13-10-14(4-6-16(13)20(25)22-8-2-3-9-22)17-11-15(21)5-7-18(17)26-12-19(23)24/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,23,24)
InChIKeyIIIFXYGIHLFDHY-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.01
Rot. Bonds5

About 2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid

2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid (PubChem CID 11530882) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid
PubChem CID11530882
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid
SMILESCc1cc(-c2cc(Cl)ccc2OCC(=O)O)ccc1C(=O)N1CCCC1
InChIInChI=1S/C20H20ClNO4/c1-13-10-14(4-6-16(13)20(25)22-8-2-3-9-22)17-11-15(21)5-7-18(17)26-12-19(23)24/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,23,24)
InChIKeyIIIFXYGIHLFDHY-UHFFFAOYSA-N
XLogP4.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate
CID 149159502
(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 122145539
2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid
CID 70673336
2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorobenzoic acid
CID 61379377
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707286
acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone
CID 154906698
2-(2,4-dichlorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108536091
2-[4-(5-chloro-2-methylphenyl)phenoxy]acetic acid
CID 82039313
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
(4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 91790736
(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 113351170

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid (CID 11530882) is 2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid is Cc1cc(-c2cc(Cl)ccc2OCC(=O)O)ccc1C(=O)N1CCCC1.
What is the InChIKey of 2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid?
The InChIKey is IIIFXYGIHLFDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-13-10-14(4-6-16(13)20(25)22-8-2-3-9-22)17-11-15(21)5-7-18(17)26-12-19(23)24/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,23,24).
What are the key properties of 2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid?
2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid has a molecular weight of 373.84 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid is sourced from PubChem (CID 11530882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).