1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole

C24H30NO4P — CID 102470233

IUPAC1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole
SMILESC=CC(Cc1c2ccccc2c(P(=O)(OC)OC)n1CCC)c1ccc(OC)cc1
InChIInChI=1S/C24H30NO4P/c1-6-16-25-23(17-18(7-2)19-12-14-20(27-3)15-13-19)21-10-8-9-11-22(21)24(25)30(26,28-4)29-5/h7-15,18H,2,6,16-17H2,1,3-5H3
InChIKeyJTSKTPRGKJXITP-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.68
Rot. Bonds10

About 1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole

1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole (PubChem CID 102470233) has the molecular formula C24H30NO4P and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole
PubChem CID102470233
Molecular FormulaC24H30NO4P
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole
SMILESC=CC(Cc1c2ccccc2c(P(=O)(OC)OC)n1CCC)c1ccc(OC)cc1
InChIInChI=1S/C24H30NO4P/c1-6-16-25-23(17-18(7-2)19-12-14-20(27-3)15-13-19)21-10-8-9-11-22(21)24(25)30(26,28-4)29-5/h7-15,18H,2,6,16-17H2,1,3-5H3
InChIKeyJTSKTPRGKJXITP-UHFFFAOYSA-N
XLogP5.68
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile
CID 166439006
4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile
CID 166442551
1-methoxy-4-[(2R)-2-[4-(trifluoromethyl)phenyl]but-3-enyl]benzene
CID 154713677
1-[(Z)-1-diphenylphosphorylhept-2-en-4-yl]-4-methoxybenzene
CID 102492857
1-methoxy-4-[(1R)-1-phenylprop-2-enyl]benzene
CID 102287060
9-[(2S)-2-(3-methoxyphenyl)but-3-enyl]carbazole
CID 155804386
(3R)-3-ethyl-2-(4-methoxyphenyl)pent-4-enoic acid
CID 142815770
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
2-(4-methoxyphenyl)-3-propylimidazo[4,5-b]quinoxaline
CID 663511
4-[5-(4-methoxyphenyl)pent-1-en-3-yl]phenol
CID 143987033
(1S)-N-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-amine
CID 101087200

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole?
The IUPAC name of 1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole (CID 102470233) is 1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole.
What is the SMILES notation for 1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole?
The canonical SMILES for 1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole is C=CC(Cc1c2ccccc2c(P(=O)(OC)OC)n1CCC)c1ccc(OC)cc1.
What is the InChIKey of 1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole?
The InChIKey is JTSKTPRGKJXITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30NO4P/c1-6-16-25-23(17-18(7-2)19-12-14-20(27-3)15-13-19)21-10-8-9-11-22(21)24(25)30(26,28-4)29-5/h7-15,18H,2,6,16-17H2,1,3-5H3.
What are the key properties of 1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole?
1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole has a molecular weight of 427.48 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole is sourced from PubChem (CID 102470233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).