5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde

C16H13ClO3 — CID 139536308

IUPAC5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde
SMILESCOc1cc(/C=C/c2ccc(Cl)cc2)cc(C=O)c1O
InChIInChI=1S/C16H13ClO3/c1-20-15-9-12(8-13(10-18)16(15)19)3-2-11-4-6-14(17)7-5-11/h2-10,19H,1H3/b3-2+
InChIKeyBYEKUYNZSADCJJ-NSCUHMNNSA-N
MW288.73 g/mol
LogP4.04
Rot. Bonds4

About 5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde

5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde (PubChem CID 139536308) has the molecular formula C16H13ClO3 and a molecular weight of 288.73 g/mol. Its IUPAC name is 5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Name5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde
PubChem CID139536308
Molecular FormulaC16H13ClO3
Molecular Weight288.73 g/mol
Exact Mass288.06
IUPAC Name5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde
SMILESCOc1cc(/C=C/c2ccc(Cl)cc2)cc(C=O)c1O
InChIInChI=1S/C16H13ClO3/c1-20-15-9-12(8-13(10-18)16(15)19)3-2-11-4-6-14(17)7-5-11/h2-10,19H,1H3/b3-2+
InChIKeyBYEKUYNZSADCJJ-NSCUHMNNSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde
CID 155677733
2-hydroxy-3-methoxy-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 139552593
2-hydroxy-3-methoxy-5-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]benzaldehyde
CID 175083066
2-hydroxy-3-methoxy-5-[(E)-2-(4-morpholin-4-ylphenyl)ethenyl]benzaldehyde
CID 139552152
3-fluoro-2-hydroxy-5-[2-(4-methoxyphenyl)ethenyl]benzaldehyde
CID 175076410
5-(3-bromoprop-1-enyl)-2-hydroxy-3-methoxybenzaldehyde
CID 169476016
2-hydroxy-3-methoxy-5-[3-(methylamino)prop-1-enyl]benzaldehyde
CID 169474143
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
2-hydroxy-3,5-dimethoxybenzaldehyde
CID 7172046
5-amino-2-hydroxy-3-methoxybenzaldehyde
CID 155701195
5-(2-chlorophenyl)-2-hydroxy-3-methoxybenzaldehyde
CID 39224803

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde?
The IUPAC name of 5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde (CID 139536308) is 5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde.
What is the SMILES notation for 5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde?
The canonical SMILES for 5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde is COc1cc(/C=C/c2ccc(Cl)cc2)cc(C=O)c1O.
What is the InChIKey of 5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde?
The InChIKey is BYEKUYNZSADCJJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H13ClO3/c1-20-15-9-12(8-13(10-18)16(15)19)3-2-11-4-6-14(17)7-5-11/h2-10,19H,1H3/b3-2+.
What are the key properties of 5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde?
5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde has a molecular weight of 288.73 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-chlorophenyl)ethenyl]-2-hydroxy-3-methoxybenzaldehyde is sourced from PubChem (CID 139536308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).