(2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate

C18H15BrClNO4 — CID 43049708

IUPAC(2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate
SMILESO=C(Oc1ccc(Cl)cc1Br)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C18H15BrClNO4/c19-14-10-12(20)6-7-15(14)25-18(23)11-3-1-4-13(9-11)21-17(22)16-5-2-8-24-16/h1,3-4,6-7,9-10,16H,2,5,8H2,(H,21,22)
InChIKeyBVXGNBUHHXJNHE-UHFFFAOYSA-N
MW424.68 g/mol
LogP4.44
Rot. Bonds4

About (2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate

(2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate (PubChem CID 43049708) has the molecular formula C18H15BrClNO4 and a molecular weight of 424.68 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate
PubChem CID43049708
Molecular FormulaC18H15BrClNO4
Molecular Weight424.68 g/mol
Exact Mass422.99
IUPAC Name(2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate
SMILESO=C(Oc1ccc(Cl)cc1Br)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C18H15BrClNO4/c19-14-10-12(20)6-7-15(14)25-18(23)11-3-1-4-13(9-11)21-17(22)16-5-2-8-24-16/h1,3-4,6-7,9-10,16H,2,5,8H2,(H,21,22)
InChIKeyBVXGNBUHHXJNHE-UHFFFAOYSA-N
XLogP4.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.68
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46635100
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
ethyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 2169884
cyclooctyl 3-[[(2S)-oxolane-2-carbonyl]amino]benzoate
CID 97011530
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
[4-(4-fluorobenzoyl)phenyl] 3-(oxolane-2-carbonylamino)benzoate
CID 42943945
N-(2-bromo-5-chlorophenyl)oxolane-2-carboxamide
CID 81272173
(2S)-N-[3-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 25469625
(2R)-N-[3-(cyclopropanecarbonylamino)phenyl]oxolane-2-carboxamide
CID 38324677
N-[3-[2-(4-chlorophenyl)morpholine-4-carbonyl]phenyl]oxolane-2-carboxamide
CID 55948150
N-[3-[(2,3-dichlorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 43049586
N-(3-iodophenyl)oxolane-2-carboxamide
CID 42904469

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate?
The IUPAC name of (2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate (CID 43049708) is (2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate.
What is the SMILES notation for (2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate?
The canonical SMILES for (2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate is O=C(Oc1ccc(Cl)cc1Br)c1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of (2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate?
The InChIKey is BVXGNBUHHXJNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClNO4/c19-14-10-12(20)6-7-15(14)25-18(23)11-3-1-4-13(9-11)21-17(22)16-5-2-8-24-16/h1,3-4,6-7,9-10,16H,2,5,8H2,(H,21,22).
What are the key properties of (2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate?
(2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate has a molecular weight of 424.68 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl) 3-(oxolane-2-carbonylamino)benzoate is sourced from PubChem (CID 43049708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).