2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde

C12H11ClO3 — CID 53406394

IUPAC2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCC#CCCl
InChIInChI=1S/C12H11ClO3/c1-15-11-6-4-5-10(9-14)12(11)16-8-3-2-7-13/h4-6,9H,7-8H2,1H3
InChIKeyJLRVUWTYQYITPQ-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.13
Rot. Bonds4

About 2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde

2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde (PubChem CID 53406394) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is 2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde
PubChem CID53406394
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde
SMILESCOc1cccc(C=O)c1OCC#CCCl
InChIInChI=1S/C12H11ClO3/c1-15-11-6-4-5-10(9-14)12(11)16-8-3-2-7-13/h4-6,9H,7-8H2,1H3
InChIKeyJLRVUWTYQYITPQ-UHFFFAOYSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 11644081
2-buta-2,3-dienoxy-3-methoxybenzaldehyde
CID 25034027
2-(2-fluoroethoxy)-3-methoxybenzaldehyde
CID 80693762
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
2-[(4-chlorophenyl)methoxy]-3-methoxybenzaldehyde
CID 889254
3-methoxy-2-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62699930
2-(2-formyl-6-methoxyphenoxy)acetate
CID 6933847
3-methoxy-2-(2-methylpentoxy)benzaldehyde
CID 62265011
potassium;3-methoxy-2-phenylmethoxybenzaldehyde;hydroxide
CID 160863194
2-[2-(2,3-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20985626
2-(2,3-dihydroxypropoxy)-3-methoxybenzaldehyde
CID 82850307
2-(2-formyl-6-methoxyphenoxy)-N-methylacetamide
CID 43471368

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde?
The IUPAC name of 2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde (CID 53406394) is 2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde.
What is the SMILES notation for 2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde?
The canonical SMILES for 2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde is COc1cccc(C=O)c1OCC#CCCl.
What is the InChIKey of 2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde?
The InChIKey is JLRVUWTYQYITPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c1-15-11-6-4-5-10(9-14)12(11)16-8-3-2-7-13/h4-6,9H,7-8H2,1H3.
What are the key properties of 2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde?
2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde has a molecular weight of 238.67 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-2-ynoxy)-3-methoxybenzaldehyde is sourced from PubChem (CID 53406394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).