methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate

C22H24O5 — CID 53423752

IUPACmethyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=CC(=O)OC(C)(C)C)cc2OC)cc1
InChIInChI=1S/C22H24O5/c1-22(2,3)27-20(23)13-7-15-6-12-18(19(14-15)25-4)16-8-10-17(11-9-16)21(24)26-5/h6-14H,1-5H3
InChIKeyDFMFRVVGEZXNOA-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.50
Rot. Bonds5

About methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate

methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate (PubChem CID 53423752) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate
PubChem CID53423752
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Namemethyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C=CC(=O)OC(C)(C)C)cc2OC)cc1
InChIInChI=1S/C22H24O5/c1-22(2,3)27-20(23)13-7-15-6-12-18(19(14-15)25-4)16-8-10-17(11-9-16)21(24)26-5/h6-14H,1-5H3
InChIKeyDFMFRVVGEZXNOA-UHFFFAOYSA-N
XLogP4.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate with MolForge

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Related Compounds

tert-butyl (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
CID 68777112
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate
CID 66597716
methyl 2-fluoro-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 164898754
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate
CID 70053647
tert-butyl (E)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoate
CID 165475919
tert-butyl 4-(2-methoxyphenyl)benzoate
CID 134941633
methyl 4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 123446062
methyl 4-[2-[3-methoxy-4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenyl]phenyl]ethenyl]benzoate
CID 140557843
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate?
The IUPAC name of methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate (CID 53423752) is methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C=CC(=O)OC(C)(C)C)cc2OC)cc1.
What is the InChIKey of methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate?
The InChIKey is DFMFRVVGEZXNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5/c1-22(2,3)27-20(23)13-7-15-6-12-18(19(14-15)25-4)16-8-10-17(11-9-16)21(24)26-5/h6-14H,1-5H3.
What are the key properties of methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate?
methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate has a molecular weight of 368.43 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methoxy-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]benzoate is sourced from PubChem (CID 53423752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).