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

C12H10O3 — CID 83591347

IUPAC(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)oc2ccccc12
InChIInChI=1S/C12H10O3/c1-8-9-4-2-3-5-11(9)15-10(8)6-7-12(13)14/h2-7H,1H3,(H,13,14)/b7-6+
InChIKeyJRKVKJBPFNIWQC-VOTSOKGWSA-N
MW202.21 g/mol
LogP2.84
Rot. Bonds2

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

(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid (PubChem CID 83591347) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is (E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid
PubChem CID83591347
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)oc2ccccc12
InChIInChI=1S/C12H10O3/c1-8-9-4-2-3-5-11(9)15-10(8)6-7-12(13)14/h2-7H,1H3,(H,13,14)/b7-6+
InChIKeyJRKVKJBPFNIWQC-VOTSOKGWSA-N
XLogP2.84
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
3-methyl-2-(2-phenylethenyl)chromen-4-one
CID 85448922
3-(4-hydroxy-1-oxoisochromen-3-yl)prop-2-enoic acid
CID 54736379
2,3-dimethyl-1-benzofuran;ethane
CID 142047308
N',N'-dimethyl-2-[[(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoyl]amino]-N,N-dipropylpentanediamide
CID 13421014
3-benzo[e][1]benzofuran-2-ylprop-2-enoic acid
CID 86165631
(E)-1-(3-methyl-1-benzofuran-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 34046964
[1]benzofuro[3,2-c]pyridine;(Z)-but-2-enedioic acid
CID 70413591
3-methyl-4-oxochromene-2-carboxylic acid
CID 14958195
3-(2-carboxy-1-benzofuran-3-yl)-1-benzofuran-2-carboxylic acid
CID 164666500
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid (CID 83591347) is (E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid is Cc1c(/C=C/C(=O)O)oc2ccccc12.
What is the InChIKey of (E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid?
The InChIKey is JRKVKJBPFNIWQC-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H10O3/c1-8-9-4-2-3-5-11(9)15-10(8)6-7-12(13)14/h2-7H,1H3,(H,13,14)/b7-6+.
What are the key properties of (E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid?
(E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid has a molecular weight of 202.21 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methyl-1-benzofuran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 83591347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).