methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate

C26H28O5 — CID 90366806

IUPACmethyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1CC(=O)CCC1=CC=C(c2ccccc2)C1C
InChIInChI=1S/C26H28O5/c1-17-18(11-13-22(17)19-8-6-5-7-9-19)10-12-21(27)14-20-15-24(29-2)25(30-3)16-23(20)26(28)31-4/h5-9,11,13,15-17H,10,12,14H2,1-4H3
InChIKeyDOBLXKQLLSEEDE-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.04
Rot. Bonds9

About methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate

methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate (PubChem CID 90366806) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate
PubChem CID90366806
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Namemethyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1CC(=O)CCC1=CC=C(c2ccccc2)C1C
InChIInChI=1S/C26H28O5/c1-17-18(11-13-22(17)19-8-6-5-7-9-19)10-12-21(27)14-20-15-24(29-2)25(30-3)16-23(20)26(28)31-4/h5-9,11,13,15-17H,10,12,14H2,1-4H3
InChIKeyDOBLXKQLLSEEDE-UHFFFAOYSA-N
XLogP5.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate with MolForge

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Related Compounds

1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one
CID 130257768
1-(4-methylphenyl)-4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one
CID 130257761
1-(2,6-dimethylphenyl)-4-(5-ethyl-4-phenylcyclopenta-1,3-dien-1-yl)butan-2-one
CID 130257521
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
4,5-dimethoxy-2-methoxycarbonylbenzoic acid
CID 23423205
methyl 2-anilino-4,5-dimethoxybenzoate
CID 71428699
methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
4-[5-(2-cyclohexylethyl)-4-phenylcyclopenta-1,3-dien-1-yl]-1-(4-methylphenyl)butan-2-one
CID 130257561
methyl 2-[(1S)-1-amino-2-hydroxyethyl]-4,5-dimethoxybenzoate
CID 66515274
methyl 2-(2-oxohexyl)benzoate
CID 11128232

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate (CID 90366806) is methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate is COC(=O)c1cc(OC)c(OC)cc1CC(=O)CCC1=CC=C(c2ccccc2)C1C.
What is the InChIKey of methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate?
The InChIKey is DOBLXKQLLSEEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-17-18(11-13-22(17)19-8-6-5-7-9-19)10-12-21(27)14-20-15-24(29-2)25(30-3)16-23(20)26(28)31-4/h5-9,11,13,15-17H,10,12,14H2,1-4H3.
What are the key properties of methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate?
methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate has a molecular weight of 420.51 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[4-(5-methyl-4-phenylcyclopenta-1,3-dien-1-yl)-2-oxobutyl]benzoate is sourced from PubChem (CID 90366806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).