4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde

C22H22O — CID 89277097

IUPAC4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde
SMILESC[C@H](Cc1ccc(-c2ccc(C=O)cc2)cc1)C1=CC=CCC1
InChIInChI=1S/C22H22O/c1-17(20-5-3-2-4-6-20)15-18-7-11-21(12-8-18)22-13-9-19(16-23)10-14-22/h2-3,5,7-14,16-17H,4,6,15H2,1H3/t17-/m1/s1
InChIKeyDAEQSWVYISQARL-QGZVFWFLSA-N
MW302.42 g/mol
LogP5.62
Rot. Bonds5

About 4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde

4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde (PubChem CID 89277097) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde
PubChem CID89277097
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde
SMILESC[C@H](Cc1ccc(-c2ccc(C=O)cc2)cc1)C1=CC=CCC1
InChIInChI=1S/C22H22O/c1-17(20-5-3-2-4-6-20)15-18-7-11-21(12-8-18)22-13-9-19(16-23)10-14-22/h2-3,5,7-14,16-17H,4,6,15H2,1H3/t17-/m1/s1
InChIKeyDAEQSWVYISQARL-QGZVFWFLSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-cyclohexa-1,3-dien-1-ylbenzaldehyde
CID 89145336
4-[2-(4-formylphenyl)propyl]benzaldehyde
CID 141344923
1-[(2R)-1-bromopropan-2-yl]cyclohexa-1,3-diene
CID 10921559
4-[2-[4-[4-[2-[4-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]ethenyl]phenyl]phenyl]propyl]-N,N-diphenylaniline
CID 123591975
1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene
CID 144821200
3-methyl-5-[4-(2-methylpropyl)phenyl]benzaldehyde
CID 172652242
4-(2,2-dihydroxyethyl)benzaldehyde
CID 20644922
4-[[N-methyl-4-(2-methylpropyl)anilino]methyl]benzaldehyde
CID 87614730
4-methyl-3-[4-(2-methylpropyl)phenyl]benzaldehyde
CID 105409668
5-[4-(4-formylphenyl)phenyl]benzene-1,3-dicarbaldehyde
CID 146019858
3,5-bis(4-formylphenyl)benzaldehyde
CID 141451191
1-cyclohexa-1,3-dien-1-ylethylbenzene;osmium
CID 145295082

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde?
The IUPAC name of 4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde (CID 89277097) is 4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde.
What is the SMILES notation for 4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde?
The canonical SMILES for 4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde is C[C@H](Cc1ccc(-c2ccc(C=O)cc2)cc1)C1=CC=CCC1.
What is the InChIKey of 4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde?
The InChIKey is DAEQSWVYISQARL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22O/c1-17(20-5-3-2-4-6-20)15-18-7-11-21(12-8-18)22-13-9-19(16-23)10-14-22/h2-3,5,7-14,16-17H,4,6,15H2,1H3/t17-/m1/s1.
What are the key properties of 4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde?
4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde has a molecular weight of 302.42 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-cyclohexa-1,3-dien-1-ylpropyl]phenyl]benzaldehyde is sourced from PubChem (CID 89277097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).