methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate

C21H26O3 — CID 20699988

IUPACmethyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)C1=C(CCc2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C21H26O3/c1-15-12-18(11-10-17-8-6-5-7-9-17)19(13-16(15)2)20(14-23-3)21(22)24-4/h5-9,14H,10-13H2,1-4H3/b20-14-
InChIKeyQXBAWCTWYFFIFG-ZHZULCJRSA-N
MW326.44 g/mol
LogP4.75
Rot. Bonds6

About methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate

methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate (PubChem CID 20699988) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate
PubChem CID20699988
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Namemethyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)C1=C(CCc2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C21H26O3/c1-15-12-18(11-10-17-8-6-5-7-9-17)19(13-16(15)2)20(14-23-3)21(22)24-4/h5-9,14H,10-13H2,1-4H3/b20-14-
InChIKeyQXBAWCTWYFFIFG-ZHZULCJRSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate with MolForge

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Related Compounds

(2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
CID 172964983
methyl (E)-2,5-diphenylpent-2-enoate
CID 24795397
(E)-3-[2-(hydroxymethyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-4-methoxybut-3-en-2-one
CID 59907432
methyl 2-(2-phenylethyl)but-2-enoate
CID 162347431
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
dimethyl 2-[[2-(2-phenylethyl)cyclopenten-1-yl]methylidene]propanedioate
CID 156587726
methyl 2-diazo-2-[2-(2-phenylethyl)phenyl]acetate
CID 101211174
methyl 3-methoxy-2-naphthalen-1-ylprop-2-enoate
CID 57075393
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
methyl (E)-3-methoxy-2-(4-methylphenyl)prop-2-enoate
CID 11074540
methyl 2-diazo-5-phenylpentanoate
CID 74317102
methyl (E)-5-phenyl-2-[4-(trifluoromethyl)phenyl]pent-2-enoate
CID 177485671

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate (CID 20699988) is methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate is CO/C=C(\C(=O)OC)C1=C(CCc2ccccc2)CC(C)=C(C)C1.
What is the InChIKey of methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate?
The InChIKey is QXBAWCTWYFFIFG-ZHZULCJRSA-N. The full InChI is InChI=1S/C21H26O3/c1-15-12-18(11-10-17-8-6-5-7-9-17)19(13-16(15)2)20(14-23-3)21(22)24-4/h5-9,14H,10-13H2,1-4H3/b20-14-.
What are the key properties of methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate?
methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate has a molecular weight of 326.44 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 20699988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).