1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde

C14H15NO3 — CID 13147290

IUPAC1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
SMILESCOc1ccc(Cn2ccc(C=O)c2)cc1OC
InChIInChI=1S/C14H15NO3/c1-17-13-4-3-11(7-14(13)18-2)8-15-6-5-12(9-15)10-16/h3-7,9-10H,8H2,1-2H3
InChIKeyPJIDUTLPZVTZNK-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.37
Rot. Bonds5

About 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde

1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde (PubChem CID 13147290) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
PubChem CID13147290
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
SMILESCOc1ccc(Cn2ccc(C=O)c2)cc1OC
InChIInChI=1S/C14H15NO3/c1-17-13-4-3-11(7-14(13)18-2)8-15-6-5-12(9-15)10-16/h3-7,9-10H,8H2,1-2H3
InChIKeyPJIDUTLPZVTZNK-UHFFFAOYSA-N
XLogP2.37
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carbaldehyde
CID 66409232
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103442
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 66407918
1-[(2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 66409449
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde
CID 43555151
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
CID 79109962
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79109088
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 13494111
1-[(3-bromo-4-methoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 106716779
2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxybenzaldehyde
CID 11034426
1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098854

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde (CID 13147290) is 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde is COc1ccc(Cn2ccc(C=O)c2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde?
The InChIKey is PJIDUTLPZVTZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-17-13-4-3-11(7-14(13)18-2)8-15-6-5-12(9-15)10-16/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde?
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde has a molecular weight of 245.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 13147290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).