2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C26H23Cl2NO5 — CID 15296723

IUPAC2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)Cc1c(Cl)cccc1Cl)C2
InChIInChI=1S/C26H23Cl2NO5/c1-33-23-11-10-17-14-29(24(30)13-19-20(27)8-5-9-21(19)28)22(26(31)32)12-18(17)25(23)34-15-16-6-3-2-4-7-16/h2-11,22H,12-15H2,1H3,(H,31,32)
InChIKeyHPNFXYVEYRGQBY-UHFFFAOYSA-N
MW500.38 g/mol
LogP5.16
Rot. Bonds7

About 2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 15296723) has the molecular formula C26H23Cl2NO5 and a molecular weight of 500.38 g/mol. Its IUPAC name is 2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID15296723
Molecular FormulaC26H23Cl2NO5
Molecular Weight500.38 g/mol
Exact Mass499.10
IUPAC Name2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)Cc1c(Cl)cccc1Cl)C2
InChIInChI=1S/C26H23Cl2NO5/c1-33-23-11-10-17-14-29(24(30)13-19-20(27)8-5-9-21(19)28)22(26(31)32)12-18(17)25(23)34-15-16-6-3-2-4-7-16/h2-11,22H,12-15H2,1H3,(H,31,32)
InChIKeyHPNFXYVEYRGQBY-UHFFFAOYSA-N
XLogP5.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 15296723) is 2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)Cc1c(Cl)cccc1Cl)C2.
What is the InChIKey of 2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is HPNFXYVEYRGQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2NO5/c1-33-23-11-10-17-14-29(24(30)13-19-20(27)8-5-9-21(19)28)22(26(31)32)12-18(17)25(23)34-15-16-6-3-2-4-7-16/h2-11,22H,12-15H2,1H3,(H,31,32).
What are the key properties of 2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 500.38 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichlorophenyl)acetyl]-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 15296723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).