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

C14H13Cl2NO4 — CID 77058566

IUPAC3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NC1(C(=O)O)CCOC1
InChIInChI=1S/C14H13Cl2NO4/c15-10-3-1-9(11(16)7-10)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)
InChIKeyIYGHMFWIZCPUSB-UHFFFAOYSA-N
MW330.17 g/mol
LogP2.37
Rot. Bonds4

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

3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid (PubChem CID 77058566) has the molecular formula C14H13Cl2NO4 and a molecular weight of 330.17 g/mol. Its IUPAC name is 3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
PubChem CID77058566
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
SMILESO=C(C=Cc1ccc(Cl)cc1Cl)NC1(C(=O)O)CCOC1
InChIInChI=1S/C14H13Cl2NO4/c15-10-3-1-9(11(16)7-10)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)
InChIKeyIYGHMFWIZCPUSB-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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Related Compounds

3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid
CID 77058623
3-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxolane-3-carboxylic acid
CID 77058617
3-[(5-chloro-2-iodobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925892
1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239133
3-(2,4-dichlorophenyl)-N-pyrimidin-2-ylprop-2-enamide
CID 897133
3-[(4-chloro-2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 82783105
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
3-(2,4-dichlorophenyl)-N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 3487324
(E)-N-(4-amino-2-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 28867729
3-(5-chloro-2-cyanoanilino)oxolane-3-carboxylic acid
CID 64889069
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid (CID 77058566) is 3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid is O=C(C=Cc1ccc(Cl)cc1Cl)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The InChIKey is IYGHMFWIZCPUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c15-10-3-1-9(11(16)7-10)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-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid?
3-[3-(2,4-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-(2,4-dichlorophenyl)prop-2-enoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 77058566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).