3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one

C20H21IO4 — CID 134812873

IUPAC3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one
SMILESCOc1ccc2c(c1)C(=O)OC(CCCOCc1ccc(I)cc1)C2
InChIInChI=1S/C20H21IO4/c1-23-17-9-6-15-11-18(25-20(22)19(15)12-17)3-2-10-24-13-14-4-7-16(21)8-5-14/h4-9,12,18H,2-3,10-11,13H2,1H3
InChIKeyFOPAAYRFEVQJFP-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.38
Rot. Bonds7

About 3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one

3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one (PubChem CID 134812873) has the molecular formula C20H21IO4 and a molecular weight of 452.29 g/mol. Its IUPAC name is 3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one
PubChem CID134812873
Molecular FormulaC20H21IO4
Molecular Weight452.29 g/mol
Exact Mass452.05
IUPAC Name3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one
SMILESCOc1ccc2c(c1)C(=O)OC(CCCOCc1ccc(I)cc1)C2
InChIInChI=1S/C20H21IO4/c1-23-17-9-6-15-11-18(25-20(22)19(15)12-17)3-2-10-24-13-14-4-7-16(21)8-5-14/h4-9,12,18H,2-3,10-11,13H2,1H3
InChIKeyFOPAAYRFEVQJFP-UHFFFAOYSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one
CID 134812857
1-iodo-4-[4-(4-methoxyphenyl)butoxymethyl]benzene
CID 24799167
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
6-methoxy-2-(2-phenylethyl)-2,3-dihydrochromen-4-one
CID 114673944
1-iodo-4-(3-phenylmethoxypropyl)benzene
CID 10937065
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264
2-(3-phenylmethoxypropyl)-2,3-dihydropyran-4-one
CID 11075746
(5R,6S)-5-methyl-6-(3-phenylmethoxypropyl)piperidin-2-one
CID 10923310
3-(4-methoxyphenyl)-7-methyl-3,4-dihydroisochromen-1-one
CID 135032687

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one (CID 134812873) is 3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one is COc1ccc2c(c1)C(=O)OC(CCCOCc1ccc(I)cc1)C2.
What is the InChIKey of 3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one?
The InChIKey is FOPAAYRFEVQJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IO4/c1-23-17-9-6-15-11-18(25-20(22)19(15)12-17)3-2-10-24-13-14-4-7-16(21)8-5-14/h4-9,12,18H,2-3,10-11,13H2,1H3.
What are the key properties of 3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one?
3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one has a molecular weight of 452.29 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 134812873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).