4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde

C27H22O2 — CID 139491698

IUPAC4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde
SMILESCOc1c(C=O)ccc(Cc2ccccc2)c1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H22O2/c1-29-27-25(19-28)16-15-24(17-20-9-4-2-5-10-20)26(27)23-14-8-13-22(18-23)21-11-6-3-7-12-21/h2-16,18-19H,17H2,1H3
InChIKeyAGRYXLZXARQLAQ-UHFFFAOYSA-N
MW378.47 g/mol
LogP6.43
Rot. Bonds6

About 4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde

4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde (PubChem CID 139491698) has the molecular formula C27H22O2 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde.

Molecular Properties

Compound Name4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde
PubChem CID139491698
Molecular FormulaC27H22O2
Molecular Weight378.47 g/mol
Exact Mass378.16
IUPAC Name4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde
SMILESCOc1c(C=O)ccc(Cc2ccccc2)c1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C27H22O2/c1-29-27-25(19-28)16-15-24(17-20-9-4-2-5-10-20)26(27)23-14-8-13-22(18-23)21-11-6-3-7-12-21/h2-16,18-19H,17H2,1H3
InChIKeyAGRYXLZXARQLAQ-UHFFFAOYSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde?
The IUPAC name of 4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde (CID 139491698) is 4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde.
What is the SMILES notation for 4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde?
The canonical SMILES for 4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde is COc1c(C=O)ccc(Cc2ccccc2)c1-c1cccc(-c2ccccc2)c1.
What is the InChIKey of 4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde?
The InChIKey is AGRYXLZXARQLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O2/c1-29-27-25(19-28)16-15-24(17-20-9-4-2-5-10-20)26(27)23-14-8-13-22(18-23)21-11-6-3-7-12-21/h2-16,18-19H,17H2,1H3.
What are the key properties of 4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde?
4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde has a molecular weight of 378.47 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-methoxy-3-(3-phenylphenyl)benzaldehyde is sourced from PubChem (CID 139491698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).