[1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate

C24H25NO4 — CID 3129265

IUPAC[1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate
SMILESCCCC(=O)NC(c1ccccc1OC)c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C24H25NO4/c1-4-9-22(27)25-24(19-12-7-8-13-20(19)28-3)23-18-11-6-5-10-17(18)14-15-21(23)29-16(2)26/h5-8,10-15,24H,4,9H2,1-3H3,(H,25,27)
InChIKeyPKOLJJUPTQYGBQ-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.78
Rot. Bonds7

About [1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate

[1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate (PubChem CID 3129265) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is [1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate
PubChem CID3129265
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name[1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate
SMILESCCCC(=O)NC(c1ccccc1OC)c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C24H25NO4/c1-4-9-22(27)25-24(19-12-7-8-13-20(19)28-3)23-18-11-6-5-10-17(18)14-15-21(23)29-16(2)26/h5-8,10-15,24H,4,9H2,1-3H3,(H,25,27)
InChIKeyPKOLJJUPTQYGBQ-UHFFFAOYSA-N
XLogP4.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxynaphthalen-1-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 3129256
[1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate
CID 7409760
N-[(R)-(8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
CID 6550405
N-[(2,3-dimethoxyphenyl)-(2-hydroxynaphthalen-1-yl)methyl]benzamide
CID 71733407
3-acetamido-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 63650219
(3R)-3-acetamido-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 63649897
N-[1-(2-methoxyphenyl)ethyl]-3-naphthalen-1-ylpropanamide
CID 133184843
[1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
CID 2265476
[1-[acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
CID 2882665
N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide
CID 2876947
(1-formylnaphthalen-2-yl) acetate
CID 2063426
1-(2-methoxynaphthalen-1-yl)-2-propylpentan-1-one
CID 146007288

Frequently Asked Questions

What is the IUPAC name of [1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate?
The IUPAC name of [1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate (CID 3129265) is [1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate.
What is the SMILES notation for [1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate?
The canonical SMILES for [1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate is CCCC(=O)NC(c1ccccc1OC)c1c(OC(C)=O)ccc2ccccc12.
What is the InChIKey of [1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate?
The InChIKey is PKOLJJUPTQYGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-9-22(27)25-24(19-12-7-8-13-20(19)28-3)23-18-11-6-5-10-17(18)14-15-21(23)29-16(2)26/h5-8,10-15,24H,4,9H2,1-3H3,(H,25,27).
What are the key properties of [1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate?
[1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate has a molecular weight of 391.47 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(butanoylamino)-(2-methoxyphenyl)methyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 3129265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).