methyl 3-(3-formylfuran-2-yl)benzoate

C13H10O4 — CID 87990777

IUPACmethyl 3-(3-formylfuran-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2occc2C=O)c1
InChIInChI=1S/C13H10O4/c1-16-13(15)10-4-2-3-9(7-10)12-11(8-14)5-6-17-12/h2-8H,1H3
InChIKeyHLTVYLIOAWRGJO-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.55
Rot. Bonds3

About methyl 3-(3-formylfuran-2-yl)benzoate

methyl 3-(3-formylfuran-2-yl)benzoate (PubChem CID 87990777) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 3-(3-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-formylfuran-2-yl)benzoate
PubChem CID87990777
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Namemethyl 3-(3-formylfuran-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2occc2C=O)c1
InChIInChI=1S/C13H10O4/c1-16-13(15)10-4-2-3-9(7-10)12-11(8-14)5-6-17-12/h2-8H,1H3
InChIKeyHLTVYLIOAWRGJO-UHFFFAOYSA-N
XLogP2.55
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate
CID 59599794
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-pyridin-4-ylbenzoate
CID 5152687
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
CID 17274123
methyl 3-(2-amino-4-pyridinyl)benzoate
CID 82556028
methyl 4-formyl-3-iodobenzoate
CID 131403378
methyl 3-(dioxiran-3-yl)benzoate
CID 174371553

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-formylfuran-2-yl)benzoate?
The IUPAC name of methyl 3-(3-formylfuran-2-yl)benzoate (CID 87990777) is methyl 3-(3-formylfuran-2-yl)benzoate.
What is the SMILES notation for methyl 3-(3-formylfuran-2-yl)benzoate?
The canonical SMILES for methyl 3-(3-formylfuran-2-yl)benzoate is COC(=O)c1cccc(-c2occc2C=O)c1.
What is the InChIKey of methyl 3-(3-formylfuran-2-yl)benzoate?
The InChIKey is HLTVYLIOAWRGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-16-13(15)10-4-2-3-9(7-10)12-11(8-14)5-6-17-12/h2-8H,1H3.
What are the key properties of methyl 3-(3-formylfuran-2-yl)benzoate?
methyl 3-(3-formylfuran-2-yl)benzoate has a molecular weight of 230.22 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-formylfuran-2-yl)benzoate is sourced from PubChem (CID 87990777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).