(E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid

C14H14O5 — CID 20776880

IUPAC(E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid
SMILESCOC(=O)C1(C)Cc2cc(/C=C/C(=O)O)ccc2O1
InChIInChI=1S/C14H14O5/c1-14(13(17)18-2)8-10-7-9(4-6-12(15)16)3-5-11(10)19-14/h3-7H,8H2,1-2H3,(H,15,16)/b6-4+
InChIKeyNDYLEDATOOGSIN-GQCTYLIASA-N
MW262.26 g/mol
LogP1.65
Rot. Bonds3

About (E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid

(E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid (PubChem CID 20776880) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is (E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid
PubChem CID20776880
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name(E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid
SMILESCOC(=O)C1(C)Cc2cc(/C=C/C(=O)O)ccc2O1
InChIInChI=1S/C14H14O5/c1-14(13(17)18-2)8-10-7-9(4-6-12(15)16)3-5-11(10)19-14/h3-7H,8H2,1-2H3,(H,15,16)/b6-4+
InChIKeyNDYLEDATOOGSIN-GQCTYLIASA-N
XLogP1.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-enoate
CID 44584092
(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid
CID 10513634
3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid
CID 123839280
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
3-(2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoic acid
CID 85177007
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid;hydrochloride
CID 175105253
(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid
CID 131238070
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
3-(2-oxo-1,5-dihydro-4,1-benzoxazepin-7-yl)prop-2-enoic acid
CID 68907532
3-(1,3-benzodioxol-5-yl)prop-2-enoic acid;3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 159501844
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid (CID 20776880) is (E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid is COC(=O)C1(C)Cc2cc(/C=C/C(=O)O)ccc2O1.
What is the InChIKey of (E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid?
The InChIKey is NDYLEDATOOGSIN-GQCTYLIASA-N. The full InChI is InChI=1S/C14H14O5/c1-14(13(17)18-2)8-10-7-9(4-6-12(15)16)3-5-11(10)19-14/h3-7H,8H2,1-2H3,(H,15,16)/b6-4+.
What are the key properties of (E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid?
(E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxycarbonyl-2-methyl-3H-1-benzofuran-5-yl)prop-2-enoic acid is sourced from PubChem (CID 20776880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).