2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid

C33H36Cl2N4O5 — CID 146627417

IUPAC2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid
SMILESCOC(=O)C(C)(C)C(c1ccc2c(c1)CNCC2)c1ccc2c(nnn2CCCCOc2cc(Cl)c(C(=O)O)c(Cl)c2)c1C
InChIInChI=1S/C33H36Cl2N4O5/c1-19-24(29(33(2,3)32(42)43-4)21-8-7-20-11-12-36-18-22(20)15-21)9-10-27-30(19)37-38-39(27)13-5-6-14-44-23-16-25(34)28(31(40)41)26(35)17-23/h7-10,15-17,29,36H,5-6,11-14,18H2,1-4H3,(H,40,41)
InChIKeyJKQHMAILQRTINS-UHFFFAOYSA-N
MW639.58 g/mol
LogP6.58
Rot. Bonds11

About 2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid

2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid (PubChem CID 146627417) has the molecular formula C33H36Cl2N4O5 and a molecular weight of 639.58 g/mol. Its IUPAC name is 2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid
PubChem CID146627417
Molecular FormulaC33H36Cl2N4O5
Molecular Weight639.58 g/mol
Exact Mass638.21
IUPAC Name2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid
SMILESCOC(=O)C(C)(C)C(c1ccc2c(c1)CNCC2)c1ccc2c(nnn2CCCCOc2cc(Cl)c(C(=O)O)c(Cl)c2)c1C
InChIInChI=1S/C33H36Cl2N4O5/c1-19-24(29(33(2,3)32(42)43-4)21-8-7-20-11-12-36-18-22(20)15-21)9-10-27-30(19)37-38-39(27)13-5-6-14-44-23-16-25(34)28(31(40)41)26(35)17-23/h7-10,15-17,29,36H,5-6,11-14,18H2,1-4H3,(H,40,41)
InChIKeyJKQHMAILQRTINS-UHFFFAOYSA-N
XLogP6.58
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.58
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid?
The IUPAC name of 2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid (CID 146627417) is 2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid.
What is the SMILES notation for 2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid?
The canonical SMILES for 2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid is COC(=O)C(C)(C)C(c1ccc2c(c1)CNCC2)c1ccc2c(nnn2CCCCOc2cc(Cl)c(C(=O)O)c(Cl)c2)c1C.
What is the InChIKey of 2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid?
The InChIKey is JKQHMAILQRTINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N4O5/c1-19-24(29(33(2,3)32(42)43-4)21-8-7-20-11-12-36-18-22(20)15-21)9-10-27-30(19)37-38-39(27)13-5-6-14-44-23-16-25(34)28(31(40)41)26(35)17-23/h7-10,15-17,29,36H,5-6,11-14,18H2,1-4H3,(H,40,41).
What are the key properties of 2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid?
2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid has a molecular weight of 639.58 g/mol, XLogP of 6.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid is sourced from PubChem (CID 146627417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).