2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline

C21H28NO3P — CID 154718350

IUPAC2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline
SMILESCOP(=O)(OC)C1c2ccccc2CCN1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28NO3P/c1-21(2,3)17-10-12-18(13-11-17)22-15-14-16-8-6-7-9-19(16)20(22)26(23,24-4)25-5/h6-13,20H,14-15H2,1-5H3
InChIKeyZZNCUCMJYRVNBV-UHFFFAOYSA-N
MW373.43 g/mol
LogP5.53
Rot. Bonds4

About 2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline

2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline (PubChem CID 154718350) has the molecular formula C21H28NO3P and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline
PubChem CID154718350
Molecular FormulaC21H28NO3P
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline
SMILESCOP(=O)(OC)C1c2ccccc2CCN1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H28NO3P/c1-21(2,3)17-10-12-18(13-11-17)22-15-14-16-8-6-7-9-19(16)20(22)26(23,24-4)25-5/h6-13,20H,14-15H2,1-5H3
InChIKeyZZNCUCMJYRVNBV-UHFFFAOYSA-N
XLogP5.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline (CID 154718350) is 2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline is COP(=O)(OC)C1c2ccccc2CCN1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZZNCUCMJYRVNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO3P/c1-21(2,3)17-10-12-18(13-11-17)22-15-14-16-8-6-7-9-19(16)20(22)26(23,24-4)25-5/h6-13,20H,14-15H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline?
2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline has a molecular weight of 373.43 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-dimethoxyphosphoryl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 154718350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).