(2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C20H17BrN2O5 — CID 55388318

IUPAC(2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C20H17BrN2O5/c1-2-26-17-10-13(11-22)9-14(21)20(17)28-19(25)7-8-23-15-5-3-4-6-16(15)27-12-18(23)24/h3-6,9-10H,2,7-8,12H2,1H3
InChIKeyZANNDTSNADKKPD-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.44
Rot. Bonds6

About (2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

(2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 55388318) has the molecular formula C20H17BrN2O5 and a molecular weight of 445.27 g/mol. Its IUPAC name is (2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name(2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID55388318
Molecular FormulaC20H17BrN2O5
Molecular Weight445.27 g/mol
Exact Mass444.03
IUPAC Name(2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCCOc1cc(C#N)cc(Br)c1OC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C20H17BrN2O5/c1-2-26-17-10-13(11-22)9-14(21)20(17)28-19(25)7-8-23-15-5-3-4-6-16(15)27-12-18(23)24/h3-6,9-10H,2,7-8,12H2,1H3
InChIKeyZANNDTSNADKKPD-UHFFFAOYSA-N
XLogP3.44
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.44
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-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxo-3-propylbenzimidazol-1-yl)propanoate
CID 24524410
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
N-(2-ethoxy-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 87027116
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
N-(5-bromo-2-ethoxyphenyl)sulfonyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55823323
(2-bromo-4-cyano-6-ethoxyphenyl) 2-[3-(trifluoromethyl)phenyl]acetate
CID 18285109
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46649908
(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8624349
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55395363
N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9159322

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of (2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 55388318) is (2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for (2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for (2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is CCOc1cc(C#N)cc(Br)c1OC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of (2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is ZANNDTSNADKKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O5/c1-2-26-17-10-13(11-22)9-14(21)20(17)28-19(25)7-8-23-15-5-3-4-6-16(15)27-12-18(23)24/h3-6,9-10H,2,7-8,12H2,1H3.
What are the key properties of (2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
(2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 445.27 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-cyano-6-ethoxyphenyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 55388318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).