[isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate

C25H25Cl2NO3 — CID 88751974

IUPAC[isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate
SMILESCC(C)C(C(=O)OC(Oc1ccccc1)c1cc2ccccc2cn1)C(C)C=C(Cl)Cl
InChIInChI=1S/C25H25Cl2NO3/c1-16(2)23(17(3)13-22(26)27)24(29)31-25(30-20-11-5-4-6-12-20)21-14-18-9-7-8-10-19(18)15-28-21/h4-17,23,25H,1-3H3
InChIKeyDHMWDNYIKLIOFZ-UHFFFAOYSA-N
MW458.39 g/mol
LogP7.08
Rot. Bonds8

About [isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate

[isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate (PubChem CID 88751974) has the molecular formula C25H25Cl2NO3 and a molecular weight of 458.39 g/mol. Its IUPAC name is [isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Name[isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate
PubChem CID88751974
Molecular FormulaC25H25Cl2NO3
Molecular Weight458.39 g/mol
Exact Mass457.12
IUPAC Name[isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate
SMILESCC(C)C(C(=O)OC(Oc1ccccc1)c1cc2ccccc2cn1)C(C)C=C(Cl)Cl
InChIInChI=1S/C25H25Cl2NO3/c1-16(2)23(17(3)13-22(26)27)24(29)31-25(30-20-11-5-4-6-12-20)21-14-18-9-7-8-10-19(18)15-28-21/h4-17,23,25H,1-3H3
InChIKeyDHMWDNYIKLIOFZ-UHFFFAOYSA-N
XLogP7.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate?
The IUPAC name of [isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate (CID 88751974) is [isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate.
What is the SMILES notation for [isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate?
The canonical SMILES for [isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate is CC(C)C(C(=O)OC(Oc1ccccc1)c1cc2ccccc2cn1)C(C)C=C(Cl)Cl.
What is the InChIKey of [isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate?
The InChIKey is DHMWDNYIKLIOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2NO3/c1-16(2)23(17(3)13-22(26)27)24(29)31-25(30-20-11-5-4-6-12-20)21-14-18-9-7-8-10-19(18)15-28-21/h4-17,23,25H,1-3H3.
What are the key properties of [isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate?
[isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate has a molecular weight of 458.39 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [isoquinolin-3-yl(phenoxy)methyl] 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate is sourced from PubChem (CID 88751974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).