(4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C20H14ClN3O3 — CID 34804036

IUPAC(4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(CCn1nnc2ccccc2c1=O)Oc1ccc(Cl)c2ccccc12
InChIInChI=1S/C20H14ClN3O3/c21-16-9-10-18(14-6-2-1-5-13(14)16)27-19(25)11-12-24-20(26)15-7-3-4-8-17(15)22-23-24/h1-10H,11-12H2
InChIKeySZQOUDCFXXKBIL-UHFFFAOYSA-N
MW379.80 g/mol
LogP3.59
Rot. Bonds4

About (4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

(4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 34804036) has the molecular formula C20H14ClN3O3 and a molecular weight of 379.80 g/mol. Its IUPAC name is (4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

Compound Name(4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
PubChem CID34804036
Molecular FormulaC20H14ClN3O3
Molecular Weight379.80 g/mol
Exact Mass379.07
IUPAC Name(4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
SMILESO=C(CCn1nnc2ccccc2c1=O)Oc1ccc(Cl)c2ccccc12
InChIInChI=1S/C20H14ClN3O3/c21-16-9-10-18(14-6-2-1-5-13(14)16)27-19(25)11-12-24-20(26)15-7-3-4-8-17(15)22-23-24/h1-10H,11-12H2
InChIKeySZQOUDCFXXKBIL-UHFFFAOYSA-N
XLogP3.59
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802734
(4-bromophenyl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 34802694
(2-chloro-6-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 46647047
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
[(1S)-1-(4-fluorophenyl)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38862306
N-(3-chloro-4-cyclopentyloxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 60574757
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860331
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449344
N-(2,4-dichlorophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 4905507
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-propan-2-yloxyphenyl)propanamide
CID 39498617
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 8011231

Frequently Asked Questions

What is the IUPAC name of (4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The IUPAC name of (4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 34804036) is (4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.
What is the SMILES notation for (4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The canonical SMILES for (4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is O=C(CCn1nnc2ccccc2c1=O)Oc1ccc(Cl)c2ccccc12.
What is the InChIKey of (4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
The InChIKey is SZQOUDCFXXKBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3/c21-16-9-10-18(14-6-2-1-5-13(14)16)27-19(25)11-12-24-20(26)15-7-3-4-8-17(15)22-23-24/h1-10H,11-12H2.
What are the key properties of (4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?
(4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 379.80 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloronaphthalen-1-yl) 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 34804036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).