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

C20H21FO4 — CID 134812857

IUPAC3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one
SMILESCOc1ccc2c(c1)C(=O)OC(CCCOCc1ccc(F)cc1)C2
InChIInChI=1S/C20H21FO4/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
InChIKeyDOLMVDQYUBRZIC-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.91
Rot. Bonds7

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

3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one (PubChem CID 134812857) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one
PubChem CID134812857
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one
SMILESCOc1ccc2c(c1)C(=O)OC(CCCOCc1ccc(F)cc1)C2
InChIInChI=1S/C20H21FO4/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
InChIKeyDOLMVDQYUBRZIC-UHFFFAOYSA-N
XLogP3.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(4-iodophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one
CID 134812873
(5R,6S)-5-methyl-6-(3-phenylmethoxypropyl)piperidin-2-one
CID 10923310
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
4-fluoro-N-[2-[(4-methoxyphenyl)methoxy]ethyl]aniline
CID 62599050
N-benzyl-3-[(4-methoxyphenyl)methoxy]-N-methylpropan-1-amine
CID 14909645
6-methoxy-2-(2-phenylethyl)-2,3-dihydrochromen-4-one
CID 114673944
(2S)-2-(4-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 853029
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
7-methyl-3-[(2-methylphenoxy)methyl]-3,4-dihydroisochromen-1-one
CID 122214654
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264
2-(3-phenylmethoxypropyl)-2,3-dihydropyran-4-one
CID 11075746

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one (CID 134812857) is 3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one is COc1ccc2c(c1)C(=O)OC(CCCOCc1ccc(F)cc1)C2.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one?
The InChIKey is DOLMVDQYUBRZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4/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-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one?
3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one has a molecular weight of 344.38 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methoxy]propyl]-7-methoxy-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 134812857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).