[1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate

C24H24N2O5 — CID 7409760

IUPAC[1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate
SMILESCCCCC(=O)N[C@H](c1cccc([N+](=O)[O-])c1)c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C24H24N2O5/c1-3-4-12-22(28)25-24(18-9-7-10-19(15-18)26(29)30)23-20-11-6-5-8-17(20)13-14-21(23)31-16(2)27/h5-11,13-15,24H,3-4,12H2,1-2H3,(H,25,28)/t24-/m1/s1
InChIKeyFPXPKGRYWPJFTD-XMMPIXPASA-N
MW420.47 g/mol
LogP5.07
Rot. Bonds8

About [1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate

[1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate (PubChem CID 7409760) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is [1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate
PubChem CID7409760
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name[1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate
SMILESCCCCC(=O)N[C@H](c1cccc([N+](=O)[O-])c1)c1c(OC(C)=O)ccc2ccccc12
InChIInChI=1S/C24H24N2O5/c1-3-4-12-22(28)25-24(18-9-7-10-19(15-18)26(29)30)23-20-11-6-5-8-17(20)13-14-21(23)31-16(2)27/h5-11,13-15,24H,3-4,12H2,1-2H3,(H,25,28)/t24-/m1/s1
InChIKeyFPXPKGRYWPJFTD-XMMPIXPASA-N
XLogP5.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide
CID 2928533
[1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate
CID 2223052
N-[(R)-(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]butanamide
CID 7064514
N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide
CID 4269008
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
CID 6875938
1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea
CID 24873772
[(1R,2R)-2-nitro-1-(3-nitrophenyl)-2-propylsulfanylethyl] acetate
CID 135012601
4-amino-N-[1-(3-nitrophenyl)propyl]butanamide
CID 119342113
N-[(2-hydroxynaphthalen-1-yl)-(2-methoxyphenyl)methyl]pentanamide
CID 3129256
[1-[acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
CID 2882665
[1-[(S)-acetamido(phenyl)methyl]naphthalen-2-yl] benzoate
CID 2265476
methyl 3-[(3-methoxy-3-oxopropyl)sulfanyl-(3-nitrophenyl)methyl]sulfanylpropanoate
CID 10474494

Frequently Asked Questions

What is the IUPAC name of [1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate?
The IUPAC name of [1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate (CID 7409760) is [1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate.
What is the SMILES notation for [1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate?
The canonical SMILES for [1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate is CCCCC(=O)N[C@H](c1cccc([N+](=O)[O-])c1)c1c(OC(C)=O)ccc2ccccc12.
What is the InChIKey of [1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate?
The InChIKey is FPXPKGRYWPJFTD-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24N2O5/c1-3-4-12-22(28)25-24(18-9-7-10-19(15-18)26(29)30)23-20-11-6-5-8-17(20)13-14-21(23)31-16(2)27/h5-11,13-15,24H,3-4,12H2,1-2H3,(H,25,28)/t24-/m1/s1.
What are the key properties of [1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate?
[1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate has a molecular weight of 420.47 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 7409760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).