2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde

C12H15ClO5 — CID 171894401

IUPAC2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(C(O)C(O)CCCl)c1O
InChIInChI=1S/C12H15ClO5/c1-18-9-3-2-7(6-14)10(12(9)17)11(16)8(15)4-5-13/h2-3,6,8,11,15-17H,4-5H2,1H3
InChIKeyFVISBEOFAWYUGD-UHFFFAOYSA-N
MW274.70 g/mol
LogP1.24
Rot. Bonds6

About 2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde

2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde (PubChem CID 171894401) has the molecular formula C12H15ClO5 and a molecular weight of 274.70 g/mol. Its IUPAC name is 2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde
PubChem CID171894401
Molecular FormulaC12H15ClO5
Molecular Weight274.70 g/mol
Exact Mass274.06
IUPAC Name2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(C(O)C(O)CCCl)c1O
InChIInChI=1S/C12H15ClO5/c1-18-9-3-2-7(6-14)10(12(9)17)11(16)8(15)4-5-13/h2-3,6,8,11,15-17H,4-5H2,1H3
InChIKeyFVISBEOFAWYUGD-UHFFFAOYSA-N
XLogP1.24
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-1,2-dihydroxypropyl)-3-hydroxy-4-methoxybenzaldehyde
CID 171862634
2-(1,2-dihydroxy-4-sulfanylbutyl)-3-hydroxy-4-methoxybenzaldehyde
CID 171874693
4-chloro-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171893697
copper;bis(2-hydroxy-3-methoxybenzaldehyde)
CID 50897387
3-(4-chloro-1,2-dihydroxybutyl)-5-ethoxy-4-hydroxybenzaldehyde
CID 171894693
2-hydroxy-3-methoxy-6-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170818456
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde
CID 171879761
4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde
CID 171874983
5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde
CID 170828630
3-hydroxy-4-methoxy-2-prop-2-enoxybenzaldehyde
CID 86025869
2-hydroxy-3-methoxybenzaldehyde
CID 8991
4-chloro-1-[3-methoxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171894675

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde?
The IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde (CID 171894401) is 2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde.
What is the SMILES notation for 2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde?
The canonical SMILES for 2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde is COc1ccc(C=O)c(C(O)C(O)CCCl)c1O.
What is the InChIKey of 2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde?
The InChIKey is FVISBEOFAWYUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO5/c1-18-9-3-2-7(6-14)10(12(9)17)11(16)8(15)4-5-13/h2-3,6,8,11,15-17H,4-5H2,1H3.
What are the key properties of 2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde?
2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde has a molecular weight of 274.70 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,2-dihydroxybutyl)-3-hydroxy-4-methoxybenzaldehyde is sourced from PubChem (CID 171894401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).