methyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate

C23H25ClO5 — CID 67791833

IUPACmethyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate
SMILESCCCCC(=O)C(Cc1cc(C(=O)OC)c(-c2ccccc2)cc1Cl)C(=O)OC
InChIInChI=1S/C23H25ClO5/c1-4-5-11-21(25)19(23(27)29-3)13-16-12-18(22(26)28-2)17(14-20(16)24)15-9-7-6-8-10-15/h6-10,12,14,19H,4-5,11,13H2,1-3H3
InChIKeyMMNWMIFXBQPAMW-UHFFFAOYSA-N
MW416.90 g/mol
LogP4.88
Rot. Bonds9

About methyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate

methyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate (PubChem CID 67791833) has the molecular formula C23H25ClO5 and a molecular weight of 416.90 g/mol. Its IUPAC name is methyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate
PubChem CID67791833
Molecular FormulaC23H25ClO5
Molecular Weight416.90 g/mol
Exact Mass416.14
IUPAC Namemethyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate
SMILESCCCCC(=O)C(Cc1cc(C(=O)OC)c(-c2ccccc2)cc1Cl)C(=O)OC
InChIInChI=1S/C23H25ClO5/c1-4-5-11-21(25)19(23(27)29-3)13-16-12-18(22(26)28-2)17(14-20(16)24)15-9-7-6-8-10-15/h6-10,12,14,19H,4-5,11,13H2,1-3H3
InChIKeyMMNWMIFXBQPAMW-UHFFFAOYSA-N
XLogP4.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.90
LogP ≤ 54.88
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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Related Compounds

methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate
CID 10408444
methyl 2-benzyl-3-oxohexanoate
CID 10847297
methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999
methyl 2-benzyl-5-chloro-3-oxopentanoate
CID 100965612
methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate
CID 68785702
methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171238353
methyl 2-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 151281011
methyl 4-amino-2-phenylbenzoate
CID 15406988
methyl 3-(4-hydroxybutyl)azulene-1-carboxylate
CID 10106569
methyl 2-(2-oxohexyl)benzoate
CID 11128232
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
methyl 4-methoxy-2-phenyl-5-(N-phenylanilino)benzoate
CID 175071679

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate?
The IUPAC name of methyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate (CID 67791833) is methyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate.
What is the SMILES notation for methyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate?
The canonical SMILES for methyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate is CCCCC(=O)C(Cc1cc(C(=O)OC)c(-c2ccccc2)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate?
The InChIKey is MMNWMIFXBQPAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClO5/c1-4-5-11-21(25)19(23(27)29-3)13-16-12-18(22(26)28-2)17(14-20(16)24)15-9-7-6-8-10-15/h6-10,12,14,19H,4-5,11,13H2,1-3H3.
What are the key properties of methyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate?
methyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate has a molecular weight of 416.90 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-(2-methoxycarbonyl-3-oxoheptyl)-2-phenylbenzoate is sourced from PubChem (CID 67791833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).