2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol

C26H30O3 — CID 142368771

IUPAC2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol
SMILESC=C/C=C\C(=C/C)C1CCc2ccccc2C1c1ccc(OCC=O)cc1.CO
InChIInChI=1S/C25H26O2.CH4O/c1-3-5-8-19(4-2)24-16-13-20-9-6-7-10-23(20)25(24)21-11-14-22(15-12-21)27-18-17-26;1-2/h3-12,14-15,17,24-25H,1,13,16,18H2,2H3;2H,1H3/b8-5-,19-4+;
InChIKeyKYSNLXUYNYCTET-YUNBDOOVSA-N
MW390.52 g/mol
LogP5.26
Rot. Bonds7

About 2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol

2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol (PubChem CID 142368771) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol.

Molecular Properties

Compound Name2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol
PubChem CID142368771
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol
SMILESC=C/C=C\C(=C/C)C1CCc2ccccc2C1c1ccc(OCC=O)cc1.CO
InChIInChI=1S/C25H26O2.CH4O/c1-3-5-8-19(4-2)24-16-13-20-9-6-7-10-23(20)25(24)21-11-14-22(15-12-21)27-18-17-26;1-2/h3-12,14-15,17,24-25H,1,13,16,18H2,2H3;2H,1H3/b8-5-,19-4+;
InChIKeyKYSNLXUYNYCTET-YUNBDOOVSA-N
XLogP5.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde
CID 134582432
(5R,6S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 142090259
1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 18477073
ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite
CID 177319518
[5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid
CID 164922888
(1S,2R)-2-bromo-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 11688277
4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal
CID 134582383
2-[4-[(4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]acetaldehyde
CID 163817078
1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 142368214
2-(4-benzylphenoxy)acetaldehyde;methanol
CID 142103136
5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 142068232
ethyl (1R,2R)-7-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 10542989

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol?
The IUPAC name of 2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol (CID 142368771) is 2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol.
What is the SMILES notation for 2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol?
The canonical SMILES for 2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol is C=C/C=C\C(=C/C)C1CCc2ccccc2C1c1ccc(OCC=O)cc1.CO.
What is the InChIKey of 2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol?
The InChIKey is KYSNLXUYNYCTET-YUNBDOOVSA-N. The full InChI is InChI=1S/C25H26O2.CH4O/c1-3-5-8-19(4-2)24-16-13-20-9-6-7-10-23(20)25(24)21-11-14-22(15-12-21)27-18-17-26;1-2/h3-12,14-15,17,24-25H,1,13,16,18H2,2H3;2H,1H3/b8-5-,19-4+;.
What are the key properties of 2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol?
2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol has a molecular weight of 390.52 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol is sourced from PubChem (CID 142368771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).