2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H15Cl2NO4 — CID 3499416

IUPAC2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2NO4/c19-13-5-6-16(14(20)8-13)25-10-17(22)21-9-12-4-2-1-3-11(12)7-15(21)18(23)24/h1-6,8,15H,7,9-10H2,(H,23,24)
InChIKeyUIGPEAFIEFBILZ-UHFFFAOYSA-N
MW380.23 g/mol
LogP3.41
Rot. Bonds4

About 2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 3499416) has the molecular formula C18H15Cl2NO4 and a molecular weight of 380.23 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID3499416
Molecular FormulaC18H15Cl2NO4
Molecular Weight380.23 g/mol
Exact Mass379.04
IUPAC Name2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H15Cl2NO4/c19-13-5-6-16(14(20)8-13)25-10-17(22)21-9-12-4-2-1-3-11(12)7-15(21)18(23)24/h1-6,8,15H,7,9-10H2,(H,23,24)
InChIKeyUIGPEAFIEFBILZ-UHFFFAOYSA-N
XLogP3.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 3499416) is 2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is UIGPEAFIEFBILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO4/c19-13-5-6-16(14(20)8-13)25-10-17(22)21-9-12-4-2-1-3-11(12)7-15(21)18(23)24/h1-6,8,15H,7,9-10H2,(H,23,24).
What are the key properties of 2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 380.23 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 3499416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).