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

C24H16O5 — CID 1209375

IUPAC4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccccc2C=C2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H16O5/c25-22-18-6-2-3-7-19(18)23(26)20(22)13-17-5-1-4-8-21(17)29-14-15-9-11-16(12-10-15)24(27)28/h1-13H,14H2,(H,27,28)
InChIKeyNRIDPHPNVUPLOD-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.43
Rot. Bonds5

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

4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 1209375) has the molecular formula C24H16O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID1209375
Molecular FormulaC24H16O5
Molecular Weight384.39 g/mol
Exact Mass384.10
IUPAC Name4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccccc2C=C2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H16O5/c25-22-18-6-2-3-7-19(18)23(26)20(22)13-17-5-1-4-8-21(17)29-14-15-9-11-16(12-10-15)24(27)28/h1-13H,14H2,(H,27,28)
InChIKeyNRIDPHPNVUPLOD-UHFFFAOYSA-N
XLogP4.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 1209375) is 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccccc2C=C2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is NRIDPHPNVUPLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O5/c25-22-18-6-2-3-7-19(18)23(26)20(22)13-17-5-1-4-8-21(17)29-14-15-9-11-16(12-10-15)24(27)28/h1-13H,14H2,(H,27,28).
What are the key properties of 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 384.39 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 1209375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).