4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid

C20H16O4 — CID 91943133

IUPAC4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2C(=O)c3ccccc3OC23CCC3)cc1
InChIInChI=1S/C20H16O4/c21-18-15-4-1-2-5-17(15)24-20(10-3-11-20)16(18)12-13-6-8-14(9-7-13)19(22)23/h1-2,4-9,12H,3,10-11H2,(H,22,23)
InChIKeyFLYJAQNLVKXGEW-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.97
Rot. Bonds2

About 4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid

4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid (PubChem CID 91943133) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid
PubChem CID91943133
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2C(=O)c3ccccc3OC23CCC3)cc1
InChIInChI=1S/C20H16O4/c21-18-15-4-1-2-5-17(15)24-20(10-3-11-20)16(18)12-13-6-8-14(9-7-13)19(22)23/h1-2,4-9,12H,3,10-11H2,(H,22,23)
InChIKeyFLYJAQNLVKXGEW-UHFFFAOYSA-N
XLogP3.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.97
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-[[(E)-(4-oxospiro[chromene-2,1'-cyclohexane]-3-ylidene)methyl]amino]acetic acid
CID 171985729
4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid
CID 4050539
4-[(E)-(8-bromo-5-oxo-2,3-dihydro-1-benzoxepin-4-ylidene)methyl]benzoic acid
CID 31316325
lithium;9,10-dioxoanthracene-2-carboxylic acid;hydride
CID 174801705
9,10-dioxoanthracene-2-carboxylic acid;gold
CID 175791261
(2Z)-2-[(4-fluorophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 155555177
benzoic acid;formic acid
CID 175360098
benzoic acid;formic acid
CID 141027688
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
1-(3-oxospiro[2-benzofuran-1,3'-piperidine]-1'-yl)-4-phenylbutane-1,4-dione
CID 121142455
benzoic acid;formamide
CID 23295678
acetaldehyde;benzoic acid
CID 142179743

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid (CID 91943133) is 4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid is O=C(O)c1ccc(C=C2C(=O)c3ccccc3OC23CCC3)cc1.
What is the InChIKey of 4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid?
The InChIKey is FLYJAQNLVKXGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4/c21-18-15-4-1-2-5-17(15)24-20(10-3-11-20)16(18)12-13-6-8-14(9-7-13)19(22)23/h1-2,4-9,12H,3,10-11H2,(H,22,23).
What are the key properties of 4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid?
4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid has a molecular weight of 320.34 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxospiro[chromene-2,1'-cyclobutane]-3-ylidene)methyl]benzoic acid is sourced from PubChem (CID 91943133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).