1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid

C25H22O5 — CID 91050449

IUPAC1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid
SMILESCOc1ccc(C(OCC2(C(=O)O)CC2=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22O5/c1-29-21-14-12-20(13-15-21)25(18-8-4-2-5-9-18,19-10-6-3-7-11-19)30-17-24(23(27)28)16-22(24)26/h2-15H,16-17H2,1H3,(H,27,28)
InChIKeyVSYATVGLRPMUMF-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.05
Rot. Bonds8

About 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid

1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid (PubChem CID 91050449) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid
PubChem CID91050449
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid
SMILESCOc1ccc(C(OCC2(C(=O)O)CC2=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22O5/c1-29-21-14-12-20(13-15-21)25(18-8-4-2-5-9-18,19-10-6-3-7-11-19)30-17-24(23(27)28)16-22(24)26/h2-15H,16-17H2,1H3,(H,27,28)
InChIKeyVSYATVGLRPMUMF-UHFFFAOYSA-N
XLogP4.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 141084341
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
ethyl 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopropane-1-carboxylate
CID 23075047
2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 57357526
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
(2S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxirane
CID 71608137
2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanol
CID 11112996
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4,5,6-tetrachlorobenzoic acid
CID 58679038
[(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate
CID 102509769

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid (CID 91050449) is 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid is COc1ccc(C(OCC2(C(=O)O)CC2=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid?
The InChIKey is VSYATVGLRPMUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O5/c1-29-21-14-12-20(13-15-21)25(18-8-4-2-5-9-18,19-10-6-3-7-11-19)30-17-24(23(27)28)16-22(24)26/h2-15H,16-17H2,1H3,(H,27,28).
What are the key properties of 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid?
1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-oxocyclopropane-1-carboxylic acid is sourced from PubChem (CID 91050449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).