3-hexyl-6-(2-phenylphenyl)phthalaldehyde

C26H26O2 — CID 154432223

IUPAC3-hexyl-6-(2-phenylphenyl)phthalaldehyde
SMILESCCCCCCc1ccc(-c2ccccc2-c2ccccc2)c(C=O)c1C=O
InChIInChI=1S/C26H26O2/c1-2-3-4-6-13-21-16-17-24(26(19-28)25(21)18-27)23-15-10-9-14-22(23)20-11-7-5-8-12-20/h5,7-12,14-19H,2-4,6,13H2,1H3
InChIKeyMMKSCZZSVSBPGR-UHFFFAOYSA-N
MW370.49 g/mol
LogP6.77
Rot. Bonds9

About 3-hexyl-6-(2-phenylphenyl)phthalaldehyde

3-hexyl-6-(2-phenylphenyl)phthalaldehyde (PubChem CID 154432223) has the molecular formula C26H26O2 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3-hexyl-6-(2-phenylphenyl)phthalaldehyde.

Molecular Properties

Compound Name3-hexyl-6-(2-phenylphenyl)phthalaldehyde
PubChem CID154432223
Molecular FormulaC26H26O2
Molecular Weight370.49 g/mol
Exact Mass370.19
IUPAC Name3-hexyl-6-(2-phenylphenyl)phthalaldehyde
SMILESCCCCCCc1ccc(-c2ccccc2-c2ccccc2)c(C=O)c1C=O
InChIInChI=1S/C26H26O2/c1-2-3-4-6-13-21-16-17-24(26(19-28)25(21)18-27)23-15-10-9-14-22(23)20-11-7-5-8-12-20/h5,7-12,14-19H,2-4,6,13H2,1H3
InChIKeyMMKSCZZSVSBPGR-UHFFFAOYSA-N
XLogP6.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-ethyl-6-(2-phenylphenyl)phthalaldehyde
CID 154432219
6-nonyl-3,4-diphenylphthalaldehyde
CID 87274441
2-hexadecylnaphthalene-1-carbaldehyde
CID 141208229
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
gold;1-pentyl-2-phenylbenzene
CID 174945702
3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde
CID 164548433
2-hexyl-6-hydroxybenzaldehyde
CID 19389412
1-hexyl-2,3-diphenylbenzene
CID 54065322
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
formonitrile;1-pentyl-2-phenylbenzene
CID 67877805
1,4-dibutyl-2-ethyl-5-(2-phenylphenyl)benzene
CID 174571021

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-6-(2-phenylphenyl)phthalaldehyde?
The IUPAC name of 3-hexyl-6-(2-phenylphenyl)phthalaldehyde (CID 154432223) is 3-hexyl-6-(2-phenylphenyl)phthalaldehyde.
What is the SMILES notation for 3-hexyl-6-(2-phenylphenyl)phthalaldehyde?
The canonical SMILES for 3-hexyl-6-(2-phenylphenyl)phthalaldehyde is CCCCCCc1ccc(-c2ccccc2-c2ccccc2)c(C=O)c1C=O.
What is the InChIKey of 3-hexyl-6-(2-phenylphenyl)phthalaldehyde?
The InChIKey is MMKSCZZSVSBPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O2/c1-2-3-4-6-13-21-16-17-24(26(19-28)25(21)18-27)23-15-10-9-14-22(23)20-11-7-5-8-12-20/h5,7-12,14-19H,2-4,6,13H2,1H3.
What are the key properties of 3-hexyl-6-(2-phenylphenyl)phthalaldehyde?
3-hexyl-6-(2-phenylphenyl)phthalaldehyde has a molecular weight of 370.49 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-6-(2-phenylphenyl)phthalaldehyde is sourced from PubChem (CID 154432223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).