2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde

C20H21NO3 — CID 175083066

IUPAC2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde
SMILESCOc1cc(C=Cc2ccc(N3CCCC3)cc2)cc(C=O)c1O
InChIInChI=1S/C20H21NO3/c1-24-19-13-16(12-17(14-22)20(19)23)5-4-15-6-8-18(9-7-15)21-10-2-3-11-21/h4-9,12-14,23H,2-3,10-11H2,1H3
InChIKeyKSIMSUNYCRPZNB-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.98
Rot. Bonds5

About 2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde

2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde (PubChem CID 175083066) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde
PubChem CID175083066
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde
SMILESCOc1cc(C=Cc2ccc(N3CCCC3)cc2)cc(C=O)c1O
InChIInChI=1S/C20H21NO3/c1-24-19-13-16(12-17(14-22)20(19)23)5-4-15-6-8-18(9-7-15)21-10-2-3-11-21/h4-9,12-14,23H,2-3,10-11H2,1H3
InChIKeyKSIMSUNYCRPZNB-UHFFFAOYSA-N
XLogP3.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde
CID 139552152
2-hydroxy-3-methyl-5-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]benzaldehyde
CID 159685527
5-[2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde
CID 155677733
5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde
CID 139536308
2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 139552593
2-methoxy-4-piperidin-1-ylbenzaldehyde
CID 3156699
5-(3-bromoprop-1-enyl)-2-hydroxy-3-methoxybenzaldehyde
CID 169476016
2-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzaldehyde
CID 169474143
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
2-fluoro-6-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]phenol
CID 165080282
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
2,6-dimethoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenol
CID 101267278

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde?
The IUPAC name of 2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde (CID 175083066) is 2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde.
What is the SMILES notation for 2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde?
The canonical SMILES for 2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde is COc1cc(C=Cc2ccc(N3CCCC3)cc2)cc(C=O)c1O.
What is the InChIKey of 2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde?
The InChIKey is KSIMSUNYCRPZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-24-19-13-16(12-17(14-22)20(19)23)5-4-15-6-8-18(9-7-15)21-10-2-3-11-21/h4-9,12-14,23H,2-3,10-11H2,1H3.
What are the key properties of 2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde?
2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde has a molecular weight of 323.39 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde is sourced from PubChem (CID 175083066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).