3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid

C12H12O5 — CID 4962069

IUPAC3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc2c1OCCO2
InChIInChI=1S/C12H12O5/c1-15-9-6-8(2-3-11(13)14)7-10-12(9)17-5-4-16-10/h2-3,6-7H,4-5H2,1H3,(H,13,14)
InChIKeyCUZMVJLTCPHMLR-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.56
Rot. Bonds3

About 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid

3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid (PubChem CID 4962069) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
PubChem CID4962069
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc2c1OCCO2
InChIInChI=1S/C12H12O5/c1-15-9-6-8(2-3-11(13)14)7-10-12(9)17-5-4-16-10/h2-3,6-7H,4-5H2,1H3,(H,13,14)
InChIKeyCUZMVJLTCPHMLR-UHFFFAOYSA-N
XLogP1.56
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.56
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

(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 31473134
2-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]butanoic acid
CID 75402377
(E)-N-cyclooctyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 30453199
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 16559489
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643888
(4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 16559496
2-[3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoylamino]pentanoic acid
CID 91943985
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal
CID 79330785

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid (CID 4962069) is 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid is COc1cc(C=CC(=O)O)cc2c1OCCO2.
What is the InChIKey of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid?
The InChIKey is CUZMVJLTCPHMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-15-9-6-8(2-3-11(13)14)7-10-12(9)17-5-4-16-10/h2-3,6-7H,4-5H2,1H3,(H,13,14).
What are the key properties of 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid?
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid is sourced from PubChem (CID 4962069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).