ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate

C19H19NO4 — CID 176980542

IUPACethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cccc(C(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C19H19NO4/c1-3-24-18(22)13-17(21)14-8-7-9-15(12-14)19(23)20(2)16-10-5-4-6-11-16/h4-12H,3,13H2,1-2H3
InChIKeyCWMDHGVWKYHTOR-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.10
Rot. Bonds6

About ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate

ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate (PubChem CID 176980542) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate
PubChem CID176980542
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Nameethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cccc(C(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C19H19NO4/c1-3-24-18(22)13-17(21)14-8-7-9-15(12-14)19(23)20(2)16-10-5-4-6-11-16/h4-12H,3,13H2,1-2H3
InChIKeyCWMDHGVWKYHTOR-UHFFFAOYSA-N
XLogP3.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 6332799
CID 6332799
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1-N-(3-amino-2,2-dimethylpropyl)-1-N,3-N-dimethyl-3-N-phenylbenzene-1,3-dicarboxamide
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3-[[2-(3-ethoxyanilino)-2-oxoethyl]amino]-N-methyl-N-phenylbenzamide
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ethyl 5-[3-(dimethylamino)phenyl]-5-oxopentanoate
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CID 129066255

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate (CID 176980542) is ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cccc(C(=O)N(C)c2ccccc2)c1.
What is the InChIKey of ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate?
The InChIKey is CWMDHGVWKYHTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-24-18(22)13-17(21)14-8-7-9-15(12-14)19(23)20(2)16-10-5-4-6-11-16/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate?
ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate has a molecular weight of 325.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[methyl(phenyl)carbamoyl]phenyl]-3-oxopropanoate is sourced from PubChem (CID 176980542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).