[2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate

C18H12Cl2N2O3 — CID 71823384

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
SMILESO=C(COC(=O)c1nccc2ccccc12)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H12Cl2N2O3/c19-12-7-13(20)9-14(8-12)22-16(23)10-25-18(24)17-15-4-2-1-3-11(15)5-6-21-17/h1-9H,10H2,(H,22,23)
InChIKeyUZQOKKPQUNGOAP-UHFFFAOYSA-N
MW375.21 g/mol
LogP4.34
Rot. Bonds4

About [2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate

[2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate (PubChem CID 71823384) has the molecular formula C18H12Cl2N2O3 and a molecular weight of 375.21 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
PubChem CID71823384
Molecular FormulaC18H12Cl2N2O3
Molecular Weight375.21 g/mol
Exact Mass374.02
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
SMILESO=C(COC(=O)c1nccc2ccccc12)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H12Cl2N2O3/c19-12-7-13(20)9-14(8-12)22-16(23)10-25-18(24)17-15-4-2-1-3-11(15)5-6-21-17/h1-9H,10H2,(H,22,23)
InChIKeyUZQOKKPQUNGOAP-UHFFFAOYSA-N
XLogP4.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823440
[2-(2-chloro-4-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823431
[2-(2-chloro-6-methylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823393
[2-(2,6-dimethylanilino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823430
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823403
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 1191663
4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296675
[2-(3-chloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088651
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2334993
[2-(3,5-dichloroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235662
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737586
N-(3-chlorophenyl)-2-naphthalen-1-yloxyacetamide
CID 954547

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate (CID 71823384) is [2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate is O=C(COC(=O)c1nccc2ccccc12)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
The InChIKey is UZQOKKPQUNGOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3/c19-12-7-13(20)9-14(8-12)22-16(23)10-25-18(24)17-15-4-2-1-3-11(15)5-6-21-17/h1-9H,10H2,(H,22,23).
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate?
[2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate has a molecular weight of 375.21 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] isoquinoline-1-carboxylate is sourced from PubChem (CID 71823384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).