2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid

C23H28ClNO4S — CID 44601406

IUPAC2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid
SMILESCC(C)SCc1cc(NC(=O)C(C)(C)C)ccc1Oc1cc(Cl)cc(CC(=O)O)c1
InChIInChI=1S/C23H28ClNO4S/c1-14(2)30-13-16-11-18(25-22(28)23(3,4)5)6-7-20(16)29-19-9-15(10-21(26)27)8-17(24)12-19/h6-9,11-12,14H,10,13H2,1-5H3,(H,25,28)(H,26,27)
InChIKeyACWZFUCYDNYBFG-UHFFFAOYSA-N
MW450.00 g/mol
LogP6.39
Rot. Bonds8

About 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid

2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid (PubChem CID 44601406) has the molecular formula C23H28ClNO4S and a molecular weight of 450.00 g/mol. Its IUPAC name is 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid
PubChem CID44601406
Molecular FormulaC23H28ClNO4S
Molecular Weight450.00 g/mol
Exact Mass449.14
IUPAC Name2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid
SMILESCC(C)SCc1cc(NC(=O)C(C)(C)C)ccc1Oc1cc(Cl)cc(CC(=O)O)c1
InChIInChI=1S/C23H28ClNO4S/c1-14(2)30-13-16-11-18(25-22(28)23(3,4)5)6-7-20(16)29-19-9-15(10-21(26)27)8-17(24)12-19/h6-9,11-12,14H,10,13H2,1-5H3,(H,25,28)(H,26,27)
InChIKeyACWZFUCYDNYBFG-UHFFFAOYSA-N
XLogP6.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.00
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate
CID 58372745
2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid
CID 44599319
CID 71268580
CID 71268580
2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid
CID 46208770
N-[3-chloro-4-[4-(hydroxymethyl)phenoxy]phenyl]-2,2-dimethylpropanamide
CID 132591041
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 66662158
2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid
CID 44600918
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid
CID 66875617
methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate
CID 58372819
2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide
CID 142916275
N-[3-cyano-4-(2-methylpropoxy)phenyl]-2,2-dimethylpropanamide
CID 100751118

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid (CID 44601406) is 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid is CC(C)SCc1cc(NC(=O)C(C)(C)C)ccc1Oc1cc(Cl)cc(CC(=O)O)c1.
What is the InChIKey of 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid?
The InChIKey is ACWZFUCYDNYBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4S/c1-14(2)30-13-16-11-18(25-22(28)23(3,4)5)6-7-20(16)29-19-9-15(10-21(26)27)8-17(24)12-19/h6-9,11-12,14H,10,13H2,1-5H3,(H,25,28)(H,26,27).
What are the key properties of 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid?
2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid has a molecular weight of 450.00 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 44601406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).