[5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate

C29H23N3O2 — CID 101461426

IUPAC[5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)Oc1ccc(/N=N/c2cccc3ccccc23)c2cccnc12)c1ccccc1
InChIInChI=1S/C29H23N3O2/c1-20(21-9-3-2-4-10-21)19-28(33)34-27-17-16-26(24-14-8-18-30-29(24)27)32-31-25-15-7-12-22-11-5-6-13-23(22)25/h2-18,20H,19H2,1H3/b32-31+/t20-/m0/s1
InChIKeyZVPXJKHNRAZAPD-IGXVRLBYSA-N
MW445.52 g/mol
LogP7.90
Rot. Bonds6

About [5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate

[5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate (PubChem CID 101461426) has the molecular formula C29H23N3O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is [5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name[5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate
PubChem CID101461426
Molecular FormulaC29H23N3O2
Molecular Weight445.52 g/mol
Exact Mass445.18
IUPAC Name[5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)Oc1ccc(/N=N/c2cccc3ccccc23)c2cccnc12)c1ccccc1
InChIInChI=1S/C29H23N3O2/c1-20(21-9-3-2-4-10-21)19-28(33)34-27-17-16-26(24-14-8-18-30-29(24)27)32-31-25-15-7-12-22-11-5-6-13-23(22)25/h2-18,20H,19H2,1H3/b32-31+/t20-/m0/s1
InChIKeyZVPXJKHNRAZAPD-IGXVRLBYSA-N
XLogP7.90
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-nitrosoquinolin-8-yl)oxymethyl (2S)-2-hydroxy-2-phenylacetate
CID 166687165
(2-bromo-3-pyridinyl) 3,3-diphenylpropanoate
CID 60581224
3-(3-quinolin-8-ylphenyl)butanoic acid
CID 82543049
ethenyl (3R)-3-phenylbutanoate
CID 10487918
N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-[(2R)-2-phenylpropyl]-1,2-oxazole-5-carboxamide
CID 42498875
[4-[[8-(chlorodiazenyl)quinolin-5-yl]diazenyl]phenyl] hydrogen carbonate
CID 20796077
(1S)-2-(5-nitroquinolin-8-yl)oxy-1-phenylethanol
CID 97243367
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265751
(8-methylquinolin-5-yl)-phenyldiazene
CID 58482903
(3-carbamoylphenyl) 3-phenylbutanoate
CID 87014037
CID 175078571
CID 175078571

Frequently Asked Questions

What is the IUPAC name of [5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate?
The IUPAC name of [5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate (CID 101461426) is [5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate.
What is the SMILES notation for [5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate?
The canonical SMILES for [5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate is C[C@@H](CC(=O)Oc1ccc(/N=N/c2cccc3ccccc23)c2cccnc12)c1ccccc1.
What is the InChIKey of [5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate?
The InChIKey is ZVPXJKHNRAZAPD-IGXVRLBYSA-N. The full InChI is InChI=1S/C29H23N3O2/c1-20(21-9-3-2-4-10-21)19-28(33)34-27-17-16-26(24-14-8-18-30-29(24)27)32-31-25-15-7-12-22-11-5-6-13-23(22)25/h2-18,20H,19H2,1H3/b32-31+/t20-/m0/s1.
What are the key properties of [5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate?
[5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate has a molecular weight of 445.52 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(naphthalen-1-yldiazenyl)quinolin-8-yl] (3S)-3-phenylbutanoate is sourced from PubChem (CID 101461426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).