(1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C25H25NO2 — CID 158219891

IUPAC(1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILES[C-]#[N+]c1cccc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)cc3ccccc23)c1
InChIInChI=1S/C25H25NO2/c1-16-14-18-10-7-8-13-21(18)23(19-11-9-12-20(15-19)26-6)22(16)24(17(2)27)28-25(3,4)5/h7-15,24H,1-5H3/t24-/m1/s1
InChIKeyRKROANJMTUINRY-XMMPIXPASA-N
MW371.48 g/mol
LogP6.81
Rot. Bonds4

About (1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158219891) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID158219891
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name(1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILES[C-]#[N+]c1cccc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)cc3ccccc23)c1
InChIInChI=1S/C25H25NO2/c1-16-14-18-10-7-8-13-21(18)23(19-11-9-12-20(15-19)26-6)22(16)24(17(2)27)28-25(3,4)5/h7-15,24H,1-5H3/t24-/m1/s1
InChIKeyRKROANJMTUINRY-XMMPIXPASA-N
XLogP6.81
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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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
2-[1-[3-(acetamidomethyl)phenyl]-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 77404970
(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
ethyl 2-[1-(cyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123410601
(2S)-2-[1-(6-hydroxy-3,3-dimethylcyclohexen-1-yl)-3-methylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 147922499
(1S)-1-[1-(4-chlorophenyl)-3-methyl-7-(4,4,4-trifluoro-3-hydroxy-3-phenylbut-1-ynyl)naphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 118027109
[(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
S-methyl (2R)-2-anthracen-9-yl-2-[(2-methylpropan-2-yl)oxy]ethanethioate
CID 102335415
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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of (1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158219891) is (1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for (1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for (1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is [C-]#[N+]c1cccc(-c2c([C@H](OC(C)(C)C)C(C)=O)c(C)cc3ccccc23)c1.
What is the InChIKey of (1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is RKROANJMTUINRY-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25NO2/c1-16-14-18-10-7-8-13-21(18)23(19-11-9-12-20(15-19)26-6)22(16)24(17(2)27)28-25(3,4)5/h7-15,24H,1-5H3/t24-/m1/s1.
What are the key properties of (1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 371.48 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(3-isocyanophenyl)-3-methylnaphthalen-2-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158219891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).