methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate

C21H22O5 — CID 14054768

IUPACmethyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate
SMILESCCC(=O)CC(c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H22O5/c1-4-18(22)13-19(14-5-9-16(10-6-14)20(23)25-2)15-7-11-17(12-8-15)21(24)26-3/h5-12,19H,4,13H2,1-3H3
InChIKeyFRSWBSZIDPACDP-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.76
Rot. Bonds7

About methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate

methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate (PubChem CID 14054768) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate
PubChem CID14054768
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namemethyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate
SMILESCCC(=O)CC(c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H22O5/c1-4-18(22)13-19(14-5-9-16(10-6-14)20(23)25-2)15-7-11-17(12-8-15)21(24)26-3/h5-12,19H,4,13H2,1-3H3
InChIKeyFRSWBSZIDPACDP-UHFFFAOYSA-N
XLogP3.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate
CID 21099286
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
2-methoxy-2-(4-methoxycarbonylphenyl)acetic acid
CID 21261883
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
CID 171232319
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-[(1S)-1-(propylamino)ethyl]benzoate
CID 142387004
methyl 4-[(3S)-pent-1-en-3-yl]benzoate
CID 11344737

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate?
The IUPAC name of methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate (CID 14054768) is methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate.
What is the SMILES notation for methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate?
The canonical SMILES for methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate is CCC(=O)CC(c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate?
The InChIKey is FRSWBSZIDPACDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-4-18(22)13-19(14-5-9-16(10-6-14)20(23)25-2)15-7-11-17(12-8-15)21(24)26-3/h5-12,19H,4,13H2,1-3H3.
What are the key properties of methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate?
methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate has a molecular weight of 354.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-methoxycarbonylphenyl)-3-oxopentyl]benzoate is sourced from PubChem (CID 14054768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).