ethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate

C13H13Cl2NO5 — CID 163379830

IUPACethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)C1(C(=O)Nc2cc(Cl)cc(Cl)c2)COCO1
InChIInChI=1S/C13H13Cl2NO5/c1-2-20-12(18)13(6-19-7-21-13)11(17)16-10-4-8(14)3-9(15)5-10/h3-5H,2,6-7H2,1H3,(H,16,17)
InChIKeyXJWABHFPQDZSHH-UHFFFAOYSA-N
MW334.16 g/mol
LogP2.24
Rot. Bonds4

About ethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate

ethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate (PubChem CID 163379830) has the molecular formula C13H13Cl2NO5 and a molecular weight of 334.16 g/mol. Its IUPAC name is ethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate
PubChem CID163379830
Molecular FormulaC13H13Cl2NO5
Molecular Weight334.16 g/mol
Exact Mass333.02
IUPAC Nameethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)C1(C(=O)Nc2cc(Cl)cc(Cl)c2)COCO1
InChIInChI=1S/C13H13Cl2NO5/c1-2-20-12(18)13(6-19-7-21-13)11(17)16-10-4-8(14)3-9(15)5-10/h3-5H,2,6-7H2,1H3,(H,16,17)
InChIKeyXJWABHFPQDZSHH-UHFFFAOYSA-N
XLogP2.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 52.24
H-Bond Donors ≤ 51
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 ethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate (CID 163379830) is ethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate is CCOC(=O)C1(C(=O)Nc2cc(Cl)cc(Cl)c2)COCO1.
What is the InChIKey of ethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate?
The InChIKey is XJWABHFPQDZSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO5/c1-2-20-12(18)13(6-19-7-21-13)11(17)16-10-4-8(14)3-9(15)5-10/h3-5H,2,6-7H2,1H3,(H,16,17).
What are the key properties of ethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate?
ethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate has a molecular weight of 334.16 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,5-dichlorophenyl)carbamoyl]-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 163379830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).