2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H29NO4 — CID 77404970

IUPAC2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(=O)NCc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)cc3ccccc23)c1
InChIInChI=1S/C26H29NO4/c1-16-13-19-10-6-7-12-21(19)23(22(16)24(25(29)30)31-26(3,4)5)20-11-8-9-18(14-20)15-27-17(2)28/h6-14,24H,15H2,1-5H3,(H,27,28)(H,29,30)
InChIKeyGNXBYPCUHLLTGJ-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.39
Rot. Bonds6

About 2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 77404970) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID77404970
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(=O)NCc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)cc3ccccc23)c1
InChIInChI=1S/C26H29NO4/c1-16-13-19-10-6-7-12-21(19)23(22(16)24(25(29)30)31-26(3,4)5)20-11-8-9-18(14-20)15-27-17(2)28/h6-14,24H,15H2,1-5H3,(H,27,28)(H,29,30)
InChIKeyGNXBYPCUHLLTGJ-UHFFFAOYSA-N
XLogP5.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-methyl-1-[3-(methylsulfonylmethyl)phenyl]naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 160638676
(1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 158219891
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-quinolin-3-ylnaphthalen-2-yl)acetic acid
CID 56601913
(2S)-2-[1-(4,4-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 56601715
(2S)-2-[(2-methylpropan-2-yl)oxy]-2-(3-methyl-1-spiro[2.5]oct-6-en-6-ylnaphthalen-2-yl)acetic acid
CID 56601716
(2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 147922499
[(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate;(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 158808432
2-[1-(4-chlorophenyl)-3-methyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 87279263
(2S)-2-[1-(8-hydroxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129163445
2-[7-(3-acetamido-3-methylbut-1-ynyl)-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126187
ethyl 2-[1-(cyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123410601
2-[1-(4-chlorophenyl)-7-(3-ethyl-3-hydroxypent-1-ynyl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 67126154

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 77404970) is 2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=O)NCc1cccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)cc3ccccc23)c1.
What is the InChIKey of 2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is GNXBYPCUHLLTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-16-13-19-10-6-7-12-21(19)23(22(16)24(25(29)30)31-26(3,4)5)20-11-8-9-18(14-20)15-27-17(2)28/h6-14,24H,15H2,1-5H3,(H,27,28)(H,29,30).
What are the key properties of 2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 419.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 77404970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).