(4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate

C20H17NO5 — CID 53092804

IUPAC(4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2cn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H17NO5/c1-3-25-19(23)13-8-10-14(11-9-13)26-20(24)17-12-21(2)18(22)16-7-5-4-6-15(16)17/h4-12H,3H2,1-2H3
InChIKeyHKTLPFSWOLVRSR-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.93
Rot. Bonds4

About (4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate

(4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate (PubChem CID 53092804) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate
PubChem CID53092804
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1ccc(OC(=O)c2cn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H17NO5/c1-3-25-19(23)13-8-10-14(11-9-13)26-20(24)17-12-21(2)18(22)16-7-5-4-6-15(16)17/h4-12H,3H2,1-2H3
InChIKeyHKTLPFSWOLVRSR-UHFFFAOYSA-N
XLogP2.93
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.93
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

(4-methoxyphenyl) 2-ethyl-1-oxoisoquinoline-4-carboxylate
CID 53092798
ethyl 2-(4-ethoxycarbonylphenyl)-3-hydroxy-1-oxoisoquinoline-4-carboxylate
CID 135503877
methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate
CID 52905404
(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8802715
bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
CID 58764671
(4-ethoxycarbonylphenyl) 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
CID 9455755
(4-methoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
CID 53092828
(4-propoxyphenyl) 2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxylate
CID 53092826
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
(5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate
CID 166334195
ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate
CID 6234523
N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 6624925

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of (4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate (CID 53092804) is (4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for (4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for (4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate is CCOC(=O)c1ccc(OC(=O)c2cn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate?
The InChIKey is HKTLPFSWOLVRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-3-25-19(23)13-8-10-14(11-9-13)26-20(24)17-12-21(2)18(22)16-7-5-4-6-15(16)17/h4-12H,3H2,1-2H3.
What are the key properties of (4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate?
(4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 53092804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).