methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate

C24H28O5 — CID 10408444

IUPACmethyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate
SMILESCCCCC(=O)C(Cc1ccc(-c2ccccc2C(=O)OC)cc1)C(=O)OCC
InChIInChI=1S/C24H28O5/c1-4-6-11-22(25)21(24(27)29-5-2)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)23(26)28-3/h7-10,12-15,21H,4-6,11,16H2,1-3H3
InChIKeyVCCCWJIKQIKQNC-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.62
Rot. Bonds10

About methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate

methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate (PubChem CID 10408444) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate
PubChem CID10408444
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Namemethyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate
SMILESCCCCC(=O)C(Cc1ccc(-c2ccccc2C(=O)OC)cc1)C(=O)OCC
InChIInChI=1S/C24H28O5/c1-4-6-11-22(25)21(24(27)29-5-2)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)23(26)28-3/h7-10,12-15,21H,4-6,11,16H2,1-3H3
InChIKeyVCCCWJIKQIKQNC-UHFFFAOYSA-N
XLogP4.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate?
The IUPAC name of methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate (CID 10408444) is methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate?
The canonical SMILES for methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate is CCCCC(=O)C(Cc1ccc(-c2ccccc2C(=O)OC)cc1)C(=O)OCC.
What is the InChIKey of methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate?
The InChIKey is VCCCWJIKQIKQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5/c1-4-6-11-22(25)21(24(27)29-5-2)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)23(26)28-3/h7-10,12-15,21H,4-6,11,16H2,1-3H3.
What are the key properties of methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate?
methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate has a molecular weight of 396.48 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate is sourced from PubChem (CID 10408444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).