2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate

C13H10Cl4NO4- — CID 6980634

IUPAC2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C13H11Cl4NO4/c14-8-6(12(19)18-4-5-2-1-3-22-5)7(13(20)21)9(15)11(17)10(8)16/h5H,1-4H2,(H,18,19)(H,20,21)/p-1/t5-/m0/s1
InChIKeyKEYACANAMKEDNQ-YFKPBYRVSA-M
MW386.04 g/mol
LogP2.57
Rot. Bonds4

About 2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate

2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate (PubChem CID 6980634) has the molecular formula C13H10Cl4NO4- and a molecular weight of 386.04 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate
PubChem CID6980634
Molecular FormulaC13H10Cl4NO4-
Molecular Weight386.04 g/mol
Exact Mass383.94
IUPAC Name2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate
SMILESO=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C13H11Cl4NO4/c14-8-6(12(19)18-4-5-2-1-3-22-5)7(13(20)21)9(15)11(17)10(8)16/h5H,1-4H2,(H,18,19)(H,20,21)/p-1/t5-/m0/s1
InChIKeyKEYACANAMKEDNQ-YFKPBYRVSA-M
XLogP2.57
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.04
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trimethyl-1-N,3-N-bis(oxolan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 3519038
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid
CID 99773201
3-(2,6-dichlorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 1070167
7-chloro-N-(oxolan-2-ylmethyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
CID 91960030
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 912572
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
4-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 875708
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
2-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohexene-1-carboxylic acid
CID 40951021
4-chloro-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 81225863

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate?
The IUPAC name of 2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate (CID 6980634) is 2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate is O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate?
The InChIKey is KEYACANAMKEDNQ-YFKPBYRVSA-M. The full InChI is InChI=1S/C13H11Cl4NO4/c14-8-6(12(19)18-4-5-2-1-3-22-5)7(13(20)21)9(15)11(17)10(8)16/h5H,1-4H2,(H,18,19)(H,20,21)/p-1/t5-/m0/s1.
What are the key properties of 2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate?
2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate has a molecular weight of 386.04 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]benzoate is sourced from PubChem (CID 6980634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).