5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde

C34H27NO4 — CID 164626195

IUPAC5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde
SMILESCc1c(-c2cccc(COc3ccc(-c4cccnc4)c(C=O)c3)c2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C34H27NO4/c1-23-30(8-3-9-31(23)26-10-13-33-34(19-26)38-16-15-37-33)25-6-2-5-24(17-25)22-39-29-11-12-32(28(18-29)21-36)27-7-4-14-35-20-27/h2-14,17-21H,15-16,22H2,1H3
InChIKeyKGVKNKPILOQYJS-UHFFFAOYSA-N
MW513.59 g/mol
LogP7.55
Rot. Bonds7

About 5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde

5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde (PubChem CID 164626195) has the molecular formula C34H27NO4 and a molecular weight of 513.59 g/mol. Its IUPAC name is 5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde.

Molecular Properties

Compound Name5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde
PubChem CID164626195
Molecular FormulaC34H27NO4
Molecular Weight513.59 g/mol
Exact Mass513.19
IUPAC Name5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde
SMILESCc1c(-c2cccc(COc3ccc(-c4cccnc4)c(C=O)c3)c2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C34H27NO4/c1-23-30(8-3-9-31(23)26-10-13-33-34(19-26)38-16-15-37-33)25-6-2-5-24(17-25)22-39-29-11-12-32(28(18-29)21-36)27-7-4-14-35-20-27/h2-14,17-21H,15-16,22H2,1H3
InChIKeyKGVKNKPILOQYJS-UHFFFAOYSA-N
XLogP7.55
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde?
The IUPAC name of 5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde (CID 164626195) is 5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde.
What is the SMILES notation for 5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde?
The canonical SMILES for 5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde is Cc1c(-c2cccc(COc3ccc(-c4cccnc4)c(C=O)c3)c2)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde?
The InChIKey is KGVKNKPILOQYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NO4/c1-23-30(8-3-9-31(23)26-10-13-33-34(19-26)38-16-15-37-33)25-6-2-5-24(17-25)22-39-29-11-12-32(28(18-29)21-36)27-7-4-14-35-20-27/h2-14,17-21H,15-16,22H2,1H3.
What are the key properties of 5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde?
5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde has a molecular weight of 513.59 g/mol, XLogP of 7.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-2-pyridin-3-ylbenzaldehyde is sourced from PubChem (CID 164626195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).