7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride

C26H28ClNO2 — CID 86597133

IUPAC7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)Cl)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C26H28ClNO2/c1-26(2,3)19-9-12-20(13-10-19)30-21-11-8-18-15-24(25(27)29)28-23(22(18)16-21)14-17-6-4-5-7-17/h8-13,15-17H,4-7,14H2,1-3H3
InChIKeyNZCPSNLLQREOLG-UHFFFAOYSA-N
MW421.97 g/mol
LogP7.44
Rot. Bonds5

About 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride

7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride (PubChem CID 86597133) has the molecular formula C26H28ClNO2 and a molecular weight of 421.97 g/mol. Its IUPAC name is 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride.

Molecular Properties

Compound Name7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride
PubChem CID86597133
Molecular FormulaC26H28ClNO2
Molecular Weight421.97 g/mol
Exact Mass421.18
IUPAC Name7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride
SMILESCC(C)(C)c1ccc(Oc2ccc3cc(C(=O)Cl)nc(CC4CCCC4)c3c2)cc1
InChIInChI=1S/C26H28ClNO2/c1-26(2,3)19-9-12-20(13-10-19)30-21-11-8-18-15-24(25(27)29)28-23(22(18)16-21)14-17-6-4-5-7-17/h8-13,15-17H,4-7,14H2,1-3H3
InChIKeyNZCPSNLLQREOLG-UHFFFAOYSA-N
XLogP7.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride?
The IUPAC name of 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride (CID 86597133) is 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride.
What is the SMILES notation for 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride?
The canonical SMILES for 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride is CC(C)(C)c1ccc(Oc2ccc3cc(C(=O)Cl)nc(CC4CCCC4)c3c2)cc1.
What is the InChIKey of 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride?
The InChIKey is NZCPSNLLQREOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO2/c1-26(2,3)19-9-12-20(13-10-19)30-21-11-8-18-15-24(25(27)29)28-23(22(18)16-21)14-17-6-4-5-7-17/h8-13,15-17H,4-7,14H2,1-3H3.
What are the key properties of 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride?
7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride has a molecular weight of 421.97 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl chloride is sourced from PubChem (CID 86597133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).