2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde

C24H21FO3 — CID 134582432

IUPAC2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde
SMILESO=CCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FO3/c25-19-6-1-16(2-7-19)22-11-5-18-15-20(27)8-12-23(18)24(22)17-3-9-21(10-4-17)28-14-13-26/h1-4,6-10,12-13,15,22,24,27H,5,11,14H2/t22-,24+/m1/s1
InChIKeyQQDDGEWXCAQFSO-VWNXMTODSA-N
MW376.43 g/mol
LogP4.97
Rot. Bonds5

About 2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde

2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde (PubChem CID 134582432) has the molecular formula C24H21FO3 and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde
PubChem CID134582432
Molecular FormulaC24H21FO3
Molecular Weight376.43 g/mol
Exact Mass376.15
IUPAC Name2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde
SMILESO=CCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C24H21FO3/c25-19-6-1-16(2-7-19)22-11-5-18-15-20(27)8-12-23(18)24(22)17-3-9-21(10-4-17)28-14-13-26/h1-4,6-10,12-13,15,22,24,27H,5,11,14H2/t22-,24+/m1/s1
InChIKeyQQDDGEWXCAQFSO-VWNXMTODSA-N
XLogP4.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal
CID 134582383
[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 164923584
(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
2-[4-[(4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]acetaldehyde
CID 163817078
(5R,6S)-5-[4-[4-(dimethoxymethyl)piperidin-1-yl]phenyl]-6-(4-fluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 175878046
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
(5R,6S)-5-[4-(2,2-diethoxyethoxy)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134562590
(5R)-6-phenyl-5-[4-(2-piperazin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 155031736
(5R,6S)-6-phenyl-5-(4-piperidin-4-yloxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134582698
(5R,6S)-5-[4-[3-(5,8-dioxaspiro[3.4]octan-2-yl)propoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134582883
N,N-diethyl-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]prop-2-enamide
CID 70149506
3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane
CID 161441096

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde?
The IUPAC name of 2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde (CID 134582432) is 2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde.
What is the SMILES notation for 2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde?
The canonical SMILES for 2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde is O=CCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde?
The InChIKey is QQDDGEWXCAQFSO-VWNXMTODSA-N. The full InChI is InChI=1S/C24H21FO3/c25-19-6-1-16(2-7-19)22-11-5-18-15-20(27)8-12-23(18)24(22)17-3-9-21(10-4-17)28-14-13-26/h1-4,6-10,12-13,15,22,24,27H,5,11,14H2/t22-,24+/m1/s1.
What are the key properties of 2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde?
2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde has a molecular weight of 376.43 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde is sourced from PubChem (CID 134582432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).