2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid

C13H12O4 — CID 167837079

IUPAC2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid
SMILESC=C(COc1cccc2c1C(=O)CC2)C(=O)O
InChIInChI=1S/C13H12O4/c1-8(13(15)16)7-17-11-4-2-3-9-5-6-10(14)12(9)11/h2-4H,1,5-7H2,(H,15,16)
InChIKeyVDANCJSTMMWPFT-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.84
Rot. Bonds4

About 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid

2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid (PubChem CID 167837079) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid
PubChem CID167837079
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid
SMILESC=C(COc1cccc2c1C(=O)CC2)C(=O)O
InChIInChI=1S/C13H12O4/c1-8(13(15)16)7-17-11-4-2-3-9-5-6-10(14)12(9)11/h2-4H,1,5-7H2,(H,15,16)
InChIKeyVDANCJSTMMWPFT-UHFFFAOYSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-oxo-1,2-dihydroinden-4-yl)oxy]ethyl acetate
CID 58241968
2-[(3-oxo-4H-1,4-benzoxazin-5-yl)oxymethyl]prop-2-enoic acid
CID 166364767
2-[(4-oxo-2,3-dihydrochromen-5-yl)oxy]acetic acid
CID 14867667
7-dihydroxyphosphinothioyloxy-2,3-dihydroinden-1-one
CID 20545951
4-(2-chloroprop-2-enoxy)-2,3-dihydroinden-1-one
CID 60705449
(8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate
CID 15503046
methyl 2-(5,6,7,8-tetrahydronaphthalen-1-yloxymethyl)prop-2-enoate
CID 177236476
2-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]acetic acid
CID 117209716
7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one
CID 88755858
2-[(4-phenylphenoxy)methyl]prop-2-enoic acid
CID 13368547
2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride
CID 70511499
7-phenyl-2,3-dihydroinden-1-one
CID 13146457

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid (CID 167837079) is 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid is C=C(COc1cccc2c1C(=O)CC2)C(=O)O.
What is the InChIKey of 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid?
The InChIKey is VDANCJSTMMWPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-8(13(15)16)7-17-11-4-2-3-9-5-6-10(14)12(9)11/h2-4H,1,5-7H2,(H,15,16).
What are the key properties of 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid?
2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid has a molecular weight of 232.23 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-1,2-dihydroinden-4-yl)oxymethyl]prop-2-enoic acid is sourced from PubChem (CID 167837079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).