methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate

C12H9ClO4 — CID 170469707

IUPACmethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(Cl)cc(C=O)c1O
InChIInChI=1S/C12H9ClO4/c1-17-11(15)4-2-3-8-5-10(13)6-9(7-14)12(8)16/h5-7,16H,4H2,1H3
InChIKeyXKCFMBCIWRRUDL-UHFFFAOYSA-N
MW252.65 g/mol
LogP1.77
Rot. Bonds2

About methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate

methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate (PubChem CID 170469707) has the molecular formula C12H9ClO4 and a molecular weight of 252.65 g/mol. Its IUPAC name is methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
PubChem CID170469707
Molecular FormulaC12H9ClO4
Molecular Weight252.65 g/mol
Exact Mass252.02
IUPAC Namemethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(Cl)cc(C=O)c1O
InChIInChI=1S/C12H9ClO4/c1-17-11(15)4-2-3-8-5-10(13)6-9(7-14)12(8)16/h5-7,16H,4H2,1H3
InChIKeyXKCFMBCIWRRUDL-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.65
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate
CID 170471491
methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
methyl 4-(2-formyl-5-hydroxy-4-methoxyphenyl)but-3-ynoate
CID 170470049
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
methyl 4-(2-formyl-6-hydroxyphenyl)but-3-ynoate
CID 170469314
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
methyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169479153
methyl 4-(4-bromo-2-chlorophenyl)but-3-ynoate
CID 170470523
methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate
CID 170470245
3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469714

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate (CID 170469707) is methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate is COC(=O)CC#Cc1cc(Cl)cc(C=O)c1O.
What is the InChIKey of methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate?
The InChIKey is XKCFMBCIWRRUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4/c1-17-11(15)4-2-3-8-5-10(13)6-9(7-14)12(8)16/h5-7,16H,4H2,1H3.
What are the key properties of methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate?
methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate has a molecular weight of 252.65 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-3-formyl-2-hydroxyphenyl)but-3-ynoate is sourced from PubChem (CID 170469707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).