3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid

C14H13Cl2NO4 — CID 77058623

IUPAC3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C14H13Cl2NO4/c15-10-3-1-9(7-11(10)16)2-4-12(18)17-14(13(19)20)5-6-21-8-14/h1-4,7H,5-6,8H2,(H,17,18)(H,19,20)
InChIKeyOYFXVHDHMWRIQQ-UHFFFAOYSA-N
MW330.17 g/mol
LogP2.37
Rot. Bonds4

About 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid

3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid (PubChem CID 77058623) has the molecular formula C14H13Cl2NO4 and a molecular weight of 330.17 g/mol. Its IUPAC name is 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
PubChem CID77058623
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NC1(C(=O)O)CCOC1
InChIInChI=1S/C14H13Cl2NO4/c15-10-3-1-9(7-11(10)16)2-4-12(18)17-14(13(19)20)5-6-21-8-14/h1-4,7H,5-6,8H2,(H,17,18)(H,19,20)
InChIKeyOYFXVHDHMWRIQQ-UHFFFAOYSA-N
XLogP2.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid (CID 77058623) is 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid is O=C(C=Cc1ccc(Cl)c(Cl)c1)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The InChIKey is OYFXVHDHMWRIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c15-10-3-1-9(7-11(10)16)2-4-12(18)17-14(13(19)20)5-6-21-8-14/h1-4,7H,5-6,8H2,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid?
3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid has a molecular weight of 330.17 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 77058623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).