3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde

C23H19FO5 — CID 7612353

IUPAC3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C23H19FO5/c1-26-20-8-7-15(12-25)9-21(20)27-13-17-10-19(24)11-18-14-28-23(29-22(17)18)16-5-3-2-4-6-16/h2-12,23H,13-14H2,1H3/t23-/m0/s1
InChIKeyCEEFXCONYQLMCF-QHCPKHFHSA-N
MW394.40 g/mol
LogP4.83
Rot. Bonds6

About 3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde

3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde (PubChem CID 7612353) has the molecular formula C23H19FO5 and a molecular weight of 394.40 g/mol. Its IUPAC name is 3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde
PubChem CID7612353
Molecular FormulaC23H19FO5
Molecular Weight394.40 g/mol
Exact Mass394.12
IUPAC Name3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2
InChIInChI=1S/C23H19FO5/c1-26-20-8-7-15(12-25)9-21(20)27-13-17-10-19(24)11-18-14-28-23(29-22(17)18)16-5-3-2-4-6-16/h2-12,23H,13-14H2,1H3/t23-/m0/s1
InChIKeyCEEFXCONYQLMCF-QHCPKHFHSA-N
XLogP4.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-fluoro-8-[(5-fluoro-2-nitrophenoxy)methyl]-2-phenyl-4H-1,3-benzodioxine
CID 9492647
4-methoxy-3-[(2-methoxyphenyl)methoxy]benzaldehyde
CID 60666587
(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl furan-2-carboxylate
CID 3916170
1-[(6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl)methyl]piperidine-4-carboxamide
CID 71902775
3-[(2-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 3725223
2-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 41059438
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl 3-thiophen-2-ylpropanoate
CID 8531939
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl N'-butylcarbamimidothioate
CID 8776239
3-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methoxybenzaldehyde
CID 102876852
3-[(2-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 818604
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 2447219

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde (CID 7612353) is 3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2.
What is the InChIKey of 3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde?
The InChIKey is CEEFXCONYQLMCF-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19FO5/c1-26-20-8-7-15(12-25)9-21(20)27-13-17-10-19(24)11-18-14-28-23(29-22(17)18)16-5-3-2-4-6-16/h2-12,23H,13-14H2,1H3/t23-/m0/s1.
What are the key properties of 3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde?
3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde has a molecular weight of 394.40 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methoxy]-4-methoxybenzaldehyde is sourced from PubChem (CID 7612353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).