4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid

C17H10O4 — CID 4050539

IUPAC4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H10O4/c18-15-12-3-1-2-4-13(12)16(19)14(15)9-10-5-7-11(8-6-10)17(20)21/h1-9H,(H,20,21)
InChIKeyOZERJBZWEUIVKH-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.85
Rot. Bonds2

About 4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid

4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid (PubChem CID 4050539) has the molecular formula C17H10O4 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid
PubChem CID4050539
Molecular FormulaC17H10O4
Molecular Weight278.26 g/mol
Exact Mass278.06
IUPAC Name4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H10O4/c18-15-12-3-1-2-4-13(12)16(19)14(15)9-10-5-7-11(8-6-10)17(20)21/h1-9H,(H,20,21)
InChIKeyOZERJBZWEUIVKH-UHFFFAOYSA-N
XLogP2.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid (CID 4050539) is 4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid is O=C(O)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid?
The InChIKey is OZERJBZWEUIVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O4/c18-15-12-3-1-2-4-13(12)16(19)14(15)9-10-5-7-11(8-6-10)17(20)21/h1-9H,(H,20,21).
What are the key properties of 4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid?
4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid has a molecular weight of 278.26 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoinden-2-ylidene)methyl]benzoic acid is sourced from PubChem (CID 4050539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).