3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde

C28H30O4 — CID 164548433

IUPAC3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde
SMILESCCCCOc1cc(-c2ccccc2-c2ccccc2)c(C=O)c(C=O)c1OCCCC
InChIInChI=1S/C28H30O4/c1-3-5-16-31-27-18-24(25(19-29)26(20-30)28(27)32-17-6-4-2)23-15-11-10-14-22(23)21-12-8-7-9-13-21/h7-15,18-20H,3-6,16-17H2,1-2H3
InChIKeyGHVJXYITOVIALV-UHFFFAOYSA-N
MW430.54 g/mol
LogP7.00
Rot. Bonds12

About 3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde

3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde (PubChem CID 164548433) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde.

Molecular Properties

Compound Name3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde
PubChem CID164548433
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde
SMILESCCCCOc1cc(-c2ccccc2-c2ccccc2)c(C=O)c(C=O)c1OCCCC
InChIInChI=1S/C28H30O4/c1-3-5-16-31-27-18-24(25(19-29)26(20-30)28(27)32-17-6-4-2)23-15-11-10-14-22(23)21-12-8-7-9-13-21/h7-15,18-20H,3-6,16-17H2,1-2H3
InChIKeyGHVJXYITOVIALV-UHFFFAOYSA-N
XLogP7.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexyl-6-(2-phenylphenyl)phthalaldehyde
CID 154432223
1-octadecoxy-2-phenylbenzene
CID 70983974
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
1-heptoxy-2,3-diphenylbenzene
CID 91223664
3-ethyl-6-(2-phenylphenyl)phthalaldehyde
CID 154432219
2-heptoxynaphthalene-1-carbaldehyde
CID 43505602
2-[2-(2-phenylphenoxy)ethoxy]naphthalene-1-carbaldehyde
CID 22687128
1-butoxy-2-fluoro-3-phenylbenzene
CID 175805388
6-nonyl-3,4-diphenylphthalaldehyde
CID 87274441
3,4,5-trihexoxybenzaldehyde
CID 15316903
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
2-chloro-6-heptoxybenzaldehyde
CID 45282902

Frequently Asked Questions

What is the IUPAC name of 3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde?
The IUPAC name of 3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde (CID 164548433) is 3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde.
What is the SMILES notation for 3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde?
The canonical SMILES for 3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde is CCCCOc1cc(-c2ccccc2-c2ccccc2)c(C=O)c(C=O)c1OCCCC.
What is the InChIKey of 3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde?
The InChIKey is GHVJXYITOVIALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-3-5-16-31-27-18-24(25(19-29)26(20-30)28(27)32-17-6-4-2)23-15-11-10-14-22(23)21-12-8-7-9-13-21/h7-15,18-20H,3-6,16-17H2,1-2H3.
What are the key properties of 3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde?
3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde has a molecular weight of 430.54 g/mol, XLogP of 7.00, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutoxy-6-(2-phenylphenyl)phthalaldehyde is sourced from PubChem (CID 164548433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).