3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde

C14H13NO2 — CID 88571821

IUPAC3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde
SMILESCOc1cc(/C=C/c2ccccc2)[nH]c1C=O
InChIInChI=1S/C14H13NO2/c1-17-14-9-12(15-13(14)10-16)8-7-11-5-3-2-4-6-11/h2-10,15H,1H3/b8-7+
InChIKeyMDAYJRJLTCAXDN-BQYQJAHWSA-N
MW227.26 g/mol
LogP3.01
Rot. Bonds4

About 3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde

3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde (PubChem CID 88571821) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde
PubChem CID88571821
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde
SMILESCOc1cc(/C=C/c2ccccc2)[nH]c1C=O
InChIInChI=1S/C14H13NO2/c1-17-14-9-12(15-13(14)10-16)8-7-11-5-3-2-4-6-11/h2-10,15H,1H3/b8-7+
InChIKeyMDAYJRJLTCAXDN-BQYQJAHWSA-N
XLogP3.01
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[(E)-2-phenylethenyl]-1H-pyrrole
CID 102597288
1,3,5-trimethoxy-2-(2-phenylethenyl)benzene
CID 3809571
2-methoxy-5-[(Z)-2-phenylethenyl]phenol
CID 6473980
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
6-(2-phenylethenyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 138857506
1-fluoro-4,5-dimethoxy-2-(2-phenylethenyl)benzene
CID 174823899
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
ethane;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1H-indole
CID 143581960
3-iodo-5-methoxy-4-(3-phenylprop-2-enoxy)benzaldehyde
CID 2975320
2-methoxy-4-[(E)-2-[5-[(E)-2-phenylethenyl]-1H-pyrazol-3-yl]ethenyl]phenol
CID 135453214
4,6-bis(2-phenylethenyl)-1H-pyrimidin-2-one
CID 2959542
2-methyl-5-(2-phenylethenyl)-1H-imidazole
CID 175264708

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde (CID 88571821) is 3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde is COc1cc(/C=C/c2ccccc2)[nH]c1C=O.
What is the InChIKey of 3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde?
The InChIKey is MDAYJRJLTCAXDN-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13NO2/c1-17-14-9-12(15-13(14)10-16)8-7-11-5-3-2-4-6-11/h2-10,15H,1H3/b8-7+.
What are the key properties of 3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde?
3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde has a molecular weight of 227.26 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(E)-2-phenylethenyl]-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 88571821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).