3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde

C12H11ClO2 — CID 170468004

IUPAC3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1C#CCCCl
InChIInChI=1S/C12H11ClO2/c1-15-12-6-5-10(9-14)8-11(12)4-2-3-7-13/h5-6,8-9H,3,7H2,1H3
InChIKeyWOUOMDQDKATXRX-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.49
Rot. Bonds3

About 3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde

3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde (PubChem CID 170468004) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde
PubChem CID170468004
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1C#CCCCl
InChIInChI=1S/C12H11ClO2/c1-15-12-6-5-10(9-14)8-11(12)4-2-3-7-13/h5-6,8-9H,3,7H2,1H3
InChIKeyWOUOMDQDKATXRX-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(4-chlorobut-1-ynyl)-4,5-dimethoxybenzaldehyde
CID 170468560
4-(4-chlorobut-1-ynyl)-3-fluorobenzaldehyde
CID 170467657
2-[3-(4-chlorobut-1-ynyl)-4-methoxyphenyl]acetic acid
CID 170468567
(5-formyl-2-methoxyphenyl) 2-chloroacetate
CID 592476
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde
CID 170468009
carbanide;3,4-dimethoxybenzaldehyde;1,2-dimethoxy-4-methylbenzene;palladium
CID 158784293
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
methyl 4-formyl-2-pent-1-ynylbenzoate
CID 57443310
3-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde
CID 170465970
4-methoxy-3-pent-1-ynoxybenzaldehyde
CID 86641901

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde?
The IUPAC name of 3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde (CID 170468004) is 3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde.
What is the SMILES notation for 3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde?
The canonical SMILES for 3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde is COc1ccc(C=O)cc1C#CCCCl.
What is the InChIKey of 3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde?
The InChIKey is WOUOMDQDKATXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-15-12-6-5-10(9-14)8-11(12)4-2-3-7-13/h5-6,8-9H,3,7H2,1H3.
What are the key properties of 3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde?
3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde has a molecular weight of 222.67 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-ynyl)-4-methoxybenzaldehyde is sourced from PubChem (CID 170468004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).