5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole

C25H26O3 — CID 167679878

IUPAC5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole
SMILESCOc1ccccc1[C@@H](CCCCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26O3/c1-26-23-14-8-7-13-22(23)21(12-6-5-11-19-9-3-2-4-10-19)20-15-16-24-25(17-20)28-18-27-24/h2-4,7-10,13-17,21H,5-6,11-12,18H2,1H3/t21-/m0/s1
InChIKeyZHDJSYICQQAWJY-NRFANRHFSA-N
MW374.48 g/mol
LogP5.97
Rot. Bonds8

About 5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole

5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole (PubChem CID 167679878) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is 5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole
PubChem CID167679878
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole
SMILESCOc1ccccc1[C@@H](CCCCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26O3/c1-26-23-14-8-7-13-22(23)21(12-6-5-11-19-9-3-2-4-10-19)20-15-16-24-25(17-20)28-18-27-24/h2-4,7-10,13-17,21H,5-6,11-12,18H2,1H3/t21-/m0/s1
InChIKeyZHDJSYICQQAWJY-NRFANRHFSA-N
XLogP5.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-benzylpropanamide
CID 2920302
3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride
CID 126477757
[2-[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-benzylamino]-2-oxoethyl] acetate;ethane
CID 156718884
4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 3792586
N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 2920636
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 1071993
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole
CID 63017209
4-[1,3-benzodioxol-5-yl-(2-methoxyphenyl)methyl]morpholine
CID 135368630
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
2,3-dihydro-1,4-benzodioxin-6-yl-(2-methoxyphenyl)methanamine
CID 43186674
[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium
CID 7317147

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole?
The IUPAC name of 5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole (CID 167679878) is 5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole?
The canonical SMILES for 5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole is COc1ccccc1[C@@H](CCCCc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole?
The InChIKey is ZHDJSYICQQAWJY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26O3/c1-26-23-14-8-7-13-22(23)21(12-6-5-11-19-9-3-2-4-10-19)20-15-16-24-25(17-20)28-18-27-24/h2-4,7-10,13-17,21H,5-6,11-12,18H2,1H3/t21-/m0/s1.
What are the key properties of 5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole?
5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole has a molecular weight of 374.48 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole is sourced from PubChem (CID 167679878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).