methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate

C21H22O3 — CID 68632175

IUPACmethyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate
SMILESCOC(=O)C=C1c2cc(OCc3ccccc3)ccc2CC1(C)C
InChIInChI=1S/C21H22O3/c1-21(2)13-16-9-10-17(24-14-15-7-5-4-6-8-15)11-18(16)19(21)12-20(22)23-3/h4-12H,13-14H2,1-3H3
InChIKeyXHZDBLAQWAUXKT-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.40
Rot. Bonds4

About methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate

methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate (PubChem CID 68632175) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate
PubChem CID68632175
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Namemethyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate
SMILESCOC(=O)C=C1c2cc(OCc3ccccc3)ccc2CC1(C)C
InChIInChI=1S/C21H22O3/c1-21(2)13-16-9-10-17(24-14-15-7-5-4-6-8-15)11-18(16)19(21)12-20(22)23-3/h4-12H,13-14H2,1-3H3
InChIKeyXHZDBLAQWAUXKT-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetate
CID 59590801
(2E)-2-(4-phenylmethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienylidene)acetic acid
CID 68770096
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
methyl (1-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl) carbonate
CID 57285351
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
ethane;6-phenylmethoxy-2,3-dihydroisoindol-1-one
CID 91072000
methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 101035313
methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 57219346
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
methyl 3-(6-phenylmethoxynaphthalen-1-yl)prop-2-enoate
CID 91160431
8-methylidene-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 58380051
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate?
The IUPAC name of methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate (CID 68632175) is methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate.
What is the SMILES notation for methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate?
The canonical SMILES for methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate is COC(=O)C=C1c2cc(OCc3ccccc3)ccc2CC1(C)C.
What is the InChIKey of methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate?
The InChIKey is XHZDBLAQWAUXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-21(2)13-16-9-10-17(24-14-15-7-5-4-6-8-15)11-18(16)19(21)12-20(22)23-3/h4-12H,13-14H2,1-3H3.
What are the key properties of methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate?
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate has a molecular weight of 322.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethyl-6-phenylmethoxy-3H-inden-1-ylidene)acetate is sourced from PubChem (CID 68632175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).