2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde

C13H13ClO3 — CID 170468560

IUPAC2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C#CCCCl)c(C=O)cc1OC
InChIInChI=1S/C13H13ClO3/c1-16-12-7-10(5-3-4-6-14)11(9-15)8-13(12)17-2/h7-9H,4,6H2,1-2H3
InChIKeyKWAIFSLPJFOCNA-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.50
Rot. Bonds4

About 2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde

2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde (PubChem CID 170468560) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde
PubChem CID170468560
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C#CCCCl)c(C=O)cc1OC
InChIInChI=1S/C13H13ClO3/c1-16-12-7-10(5-3-4-6-14)11(9-15)8-13(12)17-2/h7-9H,4,6H2,1-2H3
InChIKeyKWAIFSLPJFOCNA-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.50
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-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde
CID 170468004
methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
CID 170473909
2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
CID 170466660
2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170465172
4-(4-formyl-2,5-dimethoxyphenyl)but-3-ynenitrile
CID 170475673
methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170470049
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270
2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid
CID 170468567
ethyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170471833
2-[2-(3-ethoxy-4-methoxyphenyl)ethynyl]-4-methoxy-5-propan-2-yloxybenzaldehyde
CID 58773594
4-(4-chlorobut-1-ynyl)-2-fluorobenzaldehyde
CID 170467664

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde?
The IUPAC name of 2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde (CID 170468560) is 2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde is COc1cc(C#CCCCl)c(C=O)cc1OC.
What is the InChIKey of 2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde?
The InChIKey is KWAIFSLPJFOCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-16-12-7-10(5-3-4-6-14)11(9-15)8-13(12)17-2/h7-9H,4,6H2,1-2H3.
What are the key properties of 2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde?
2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde has a molecular weight of 252.70 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 170468560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).