4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

C25H18O6 — CID 126192799

IUPAC4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H18O6/c1-30-21-8-4-5-17(13-20-22(26)18-6-2-3-7-19(18)23(20)27)24(21)31-14-15-9-11-16(12-10-15)25(28)29/h2-13H,14H2,1H3,(H,28,29)
InChIKeyDPHOMVFQNYLIBF-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.43
Rot. Bonds6

About 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126192799) has the molecular formula C25H18O6 and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126192799
Molecular FormulaC25H18O6
Molecular Weight414.41 g/mol
Exact Mass414.11
IUPAC Name4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H18O6/c1-30-21-8-4-5-17(13-20-22(26)18-6-2-3-7-19(18)23(20)27)24(21)31-14-15-9-11-16(12-10-15)25(28)29/h2-13H,14H2,1H3,(H,28,29)
InChIKeyDPHOMVFQNYLIBF-UHFFFAOYSA-N
XLogP4.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 4263112
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
(3Z)-3-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1224641
4-[[2-methoxy-6-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126193665
4-[[2-methoxy-6-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 137131406
4-[[2-methoxy-6-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193612
4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126192850
4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193154
4-[[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126194398
4-[[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190611
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
4-[[2-methoxy-6-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193155

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126192799) is 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is DPHOMVFQNYLIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O6/c1-30-21-8-4-5-17(13-20-22(26)18-6-2-3-7-19(18)23(20)27)24(21)31-14-15-9-11-16(12-10-15)25(28)29/h2-13H,14H2,1H3,(H,28,29).
What are the key properties of 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 414.41 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126192799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).