5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde

C12H13ClO2 — CID 170499390

IUPAC5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde
SMILESCOc1ccc(C=CCCCl)cc1C=O
InChIInChI=1S/C12H13ClO2/c1-15-12-6-5-10(4-2-3-7-13)8-11(12)9-14/h2,4-6,8-9H,3,7H2,1H3
InChIKeyPXBMQKSXLHKJAO-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.15
Rot. Bonds5

About 5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde

5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde (PubChem CID 170499390) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde.

Molecular Properties

Compound Name5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde
PubChem CID170499390
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde
SMILESCOc1ccc(C=CCCCl)cc1C=O
InChIInChI=1S/C12H13ClO2/c1-15-12-6-5-10(4-2-3-7-13)8-11(12)9-14/h2,4-6,8-9H,3,7H2,1H3
InChIKeyPXBMQKSXLHKJAO-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.15
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'}

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Related Compounds

(E)-3-[5-(4-chlorobut-1-enyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170500047
4-(3-formyl-4-methoxyphenyl)but-3-enenitrile
CID 170799939
4-(4-chlorobut-1-enyl)-2-methoxy-1-methylbenzene
CID 170499056
1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene
CID 79698072
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
4-chloro-2-(4-chlorobut-1-enyl)-1-methoxybenzene
CID 79019088
4-(4-chlorobut-1-enyl)-2-hydroxybenzaldehyde
CID 170498999
4-(4-aminobut-1-enyl)-2-methoxybenzaldehyde
CID 170487189
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
3-(3-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481994
4-(3-bromoprop-1-enyl)-2-methoxybenzaldehyde
CID 169475725
3-chloro-4-(4-chlorobut-1-enyl)benzaldehyde
CID 170499030

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde?
The IUPAC name of 5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde (CID 170499390) is 5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde.
What is the SMILES notation for 5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde?
The canonical SMILES for 5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde is COc1ccc(C=CCCCl)cc1C=O.
What is the InChIKey of 5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde?
The InChIKey is PXBMQKSXLHKJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-15-12-6-5-10(4-2-3-7-13)8-11(12)9-14/h2,4-6,8-9H,3,7H2,1H3.
What are the key properties of 5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde?
5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde has a molecular weight of 224.69 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde is sourced from PubChem (CID 170499390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).