4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde

C12H13ClO3 — CID 43114907

IUPAC4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde
SMILESC/C=C/COc1c(Cl)cc(C=O)cc1OC
InChIInChI=1S/C12H13ClO3/c1-3-4-5-16-12-10(13)6-9(8-14)7-11(12)15-2/h3-4,6-8H,5H2,1-2H3/b4-3+
InChIKeyWYESNCQMWSZWTJ-ONEGZZNKSA-N
MW240.69 g/mol
LogP3.12
Rot. Bonds5

About 4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde

4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde (PubChem CID 43114907) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde
PubChem CID43114907
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde
SMILESC/C=C/COc1c(Cl)cc(C=O)cc1OC
InChIInChI=1S/C12H13ClO3/c1-3-4-5-16-12-10(13)6-9(8-14)7-11(12)15-2/h3-4,6-8H,5H2,1-2H3/b4-3+
InChIKeyWYESNCQMWSZWTJ-ONEGZZNKSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethoxy)-3-chloro-5-methoxybenzaldehyde
CID 22999110
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
3-chloro-4-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922279
3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 60887072
3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
CID 106453019
3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
CID 43807823
3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde
CID 106438560
3-(2-chloro-4-formyl-6-methoxyphenoxy)-N-methylpropanamide
CID 62326853
4-but-2-enoxy-3-chlorobenzaldehyde
CID 76914545
3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde
CID 63930082
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzaldehyde
CID 43646171
3-(2-chloro-4-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623698

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde?
The IUPAC name of 4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde (CID 43114907) is 4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde.
What is the SMILES notation for 4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde?
The canonical SMILES for 4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde is C/C=C/COc1c(Cl)cc(C=O)cc1OC.
What is the InChIKey of 4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde?
The InChIKey is WYESNCQMWSZWTJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-4-5-16-12-10(13)6-9(8-14)7-11(12)15-2/h3-4,6-8H,5H2,1-2H3/b4-3+.
What are the key properties of 4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde?
4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde has a molecular weight of 240.69 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde is sourced from PubChem (CID 43114907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).