8-phenylmethoxypyrene-1-carbaldehyde

C24H16O2 — CID 19738636

IUPAC8-phenylmethoxypyrene-1-carbaldehyde
SMILESO=Cc1ccc2ccc3ccc(OCc4ccccc4)c4ccc1c2c34
InChIInChI=1S/C24H16O2/c25-14-19-9-8-17-6-7-18-10-13-22(26-15-16-4-2-1-3-5-16)21-12-11-20(19)23(17)24(18)21/h1-14H,15H2
InChIKeyMVKPSCDDAPEKEQ-UHFFFAOYSA-N
MW336.39 g/mol
LogP5.98
Rot. Bonds4

About 8-phenylmethoxypyrene-1-carbaldehyde

8-phenylmethoxypyrene-1-carbaldehyde (PubChem CID 19738636) has the molecular formula C24H16O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 8-phenylmethoxypyrene-1-carbaldehyde.

Molecular Properties

Compound Name8-phenylmethoxypyrene-1-carbaldehyde
PubChem CID19738636
Molecular FormulaC24H16O2
Molecular Weight336.39 g/mol
Exact Mass336.12
IUPAC Name8-phenylmethoxypyrene-1-carbaldehyde
SMILESO=Cc1ccc2ccc3ccc(OCc4ccccc4)c4ccc1c2c34
InChIInChI=1S/C24H16O2/c25-14-19-9-8-17-6-7-18-10-13-22(26-15-16-4-2-1-3-5-16)21-12-11-20(19)23(17)24(18)21/h1-14H,15H2
InChIKeyMVKPSCDDAPEKEQ-UHFFFAOYSA-N
XLogP5.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-phenylmethoxypyrene-1-carbaldehyde?
The IUPAC name of 8-phenylmethoxypyrene-1-carbaldehyde (CID 19738636) is 8-phenylmethoxypyrene-1-carbaldehyde.
What is the SMILES notation for 8-phenylmethoxypyrene-1-carbaldehyde?
The canonical SMILES for 8-phenylmethoxypyrene-1-carbaldehyde is O=Cc1ccc2ccc3ccc(OCc4ccccc4)c4ccc1c2c34.
What is the InChIKey of 8-phenylmethoxypyrene-1-carbaldehyde?
The InChIKey is MVKPSCDDAPEKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O2/c25-14-19-9-8-17-6-7-18-10-13-22(26-15-16-4-2-1-3-5-16)21-12-11-20(19)23(17)24(18)21/h1-14H,15H2.
What are the key properties of 8-phenylmethoxypyrene-1-carbaldehyde?
8-phenylmethoxypyrene-1-carbaldehyde has a molecular weight of 336.39 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenylmethoxypyrene-1-carbaldehyde is sourced from PubChem (CID 19738636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).