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

C26H26O3 — CID 134582383

IUPAC4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal
SMILESO=CCCCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C26H26O3/c27-16-4-5-17-29-23-12-8-20(9-13-23)26-24(19-6-2-1-3-7-19)14-10-21-18-22(28)11-15-25(21)26/h1-3,6-9,11-13,15-16,18,24,26,28H,4-5,10,14,17H2/t24-,26+/m1/s1
InChIKeyKOIDBPAIWISVKZ-RSXGOPAZSA-N
MW386.49 g/mol
LogP5.61
Rot. Bonds7

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

4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal (PubChem CID 134582383) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal.

Molecular Properties

Compound Name4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal
PubChem CID134582383
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal
SMILESO=CCCCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C26H26O3/c27-16-4-5-17-29-23-12-8-20(9-13-23)26-24(19-6-2-1-3-7-19)14-10-21-18-22(28)11-15-25(21)26/h1-3,6-9,11-13,15-16,18,24,26,28H,4-5,10,14,17H2/t24-,26+/m1/s1
InChIKeyKOIDBPAIWISVKZ-RSXGOPAZSA-N
XLogP5.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-5-[4-(2,2-diethoxyethoxy)phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134562590
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde
CID 134582432
(5R)-6-phenyl-5-[4-(2-piperazin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 155031736
(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
[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 164923584
(5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 155031493
(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
(5R,6S)-6-phenyl-5-(4-piperidin-4-yloxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 134582698
(5R,6S)-5-[4-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 159186337
3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione
CID 167478933
(5R,6S)-5-(4-tert-butylphenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 169315914

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal?
The IUPAC name of 4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal (CID 134582383) is 4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal.
What is the SMILES notation for 4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal?
The canonical SMILES for 4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal is O=CCCCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of 4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal?
The InChIKey is KOIDBPAIWISVKZ-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H26O3/c27-16-4-5-17-29-23-12-8-20(9-13-23)26-24(19-6-2-1-3-7-19)14-10-21-18-22(28)11-15-25(21)26/h1-3,6-9,11-13,15-16,18,24,26,28H,4-5,10,14,17H2/t24-,26+/m1/s1.
What are the key properties of 4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal?
4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal has a molecular weight of 386.49 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal is sourced from PubChem (CID 134582383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).