(E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal

C12H10O2 — CID 131241397

IUPAC(E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal
SMILESCc1ccc2occ(/C=C/C=O)c2c1
InChIInChI=1S/C12H10O2/c1-9-4-5-12-11(7-9)10(8-14-12)3-2-6-13/h2-8H,1H3/b3-2+
InChIKeyCMNKWZCYHDDOAZ-NSCUHMNNSA-N
MW186.21 g/mol
LogP2.95
Rot. Bonds2

About (E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal

(E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal (PubChem CID 131241397) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is (E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal
PubChem CID131241397
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name(E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal
SMILESCc1ccc2occ(/C=C/C=O)c2c1
InChIInChI=1S/C12H10O2/c1-9-4-5-12-11(7-9)10(8-14-12)3-2-6-13/h2-8H,1H3/b3-2+
InChIKeyCMNKWZCYHDDOAZ-NSCUHMNNSA-N
XLogP2.95
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-methyl-1-benzofuran-3-yl)-1-phenylprop-2-en-1-one
CID 135057388
(NE)-4-methyl-N-[(6-methyl-4-oxochromen-3-yl)methylidene]benzenesulfonamide
CID 139223658
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
3-[2-(4-chlorophenyl)sulfonylethenyl]-6-methylchromen-4-one
CID 90702426
5-methoxy-1-benzofuran-3-carbaldehyde
CID 25131833
5-fluoro-1-benzofuran-3-carbaldehyde
CID 25129802
5-methyl-1-benzofuran-3-carbonitrile
CID 82651994
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one
CID 2900899
6-methylchromen-4-one
CID 594810
6-methyl-4-oxochromene-3-carbonyl chloride
CID 139222977

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal?
The IUPAC name of (E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal (CID 131241397) is (E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal?
The canonical SMILES for (E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal is Cc1ccc2occ(/C=C/C=O)c2c1.
What is the InChIKey of (E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal?
The InChIKey is CMNKWZCYHDDOAZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H10O2/c1-9-4-5-12-11(7-9)10(8-14-12)3-2-6-13/h2-8H,1H3/b3-2+.
What are the key properties of (E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal?
(E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal has a molecular weight of 186.21 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methyl-1-benzofuran-3-yl)prop-2-enal is sourced from PubChem (CID 131241397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).