(3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide

C21H20BrNO5 — CID 102367894

IUPAC(3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide
SMILESCCCCNC(=O)[C@]1(O)c2ccccc2C(=O)O[C@H]1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrNO5/c1-2-3-12-23-20(26)21(27)16-7-5-4-6-15(16)19(25)28-18(21)17(24)13-8-10-14(22)11-9-13/h4-11,18,27H,2-3,12H2,1H3,(H,23,26)/t18-,21-/m0/s1
InChIKeyFHHGHAPCGKYRCJ-RXVVDRJESA-N
MW446.30 g/mol
LogP2.97
Rot. Bonds6

About (3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide

(3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide (PubChem CID 102367894) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is (3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide
PubChem CID102367894
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name(3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide
SMILESCCCCNC(=O)[C@]1(O)c2ccccc2C(=O)O[C@H]1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrNO5/c1-2-3-12-23-20(26)21(27)16-7-5-4-6-15(16)19(25)28-18(21)17(24)13-8-10-14(22)11-9-13/h4-11,18,27H,2-3,12H2,1H3,(H,23,26)/t18-,21-/m0/s1
InChIKeyFHHGHAPCGKYRCJ-RXVVDRJESA-N
XLogP2.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide?
The IUPAC name of (3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide (CID 102367894) is (3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide.
What is the SMILES notation for (3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide?
The canonical SMILES for (3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide is CCCCNC(=O)[C@]1(O)c2ccccc2C(=O)O[C@H]1C(=O)c1ccc(Br)cc1.
What is the InChIKey of (3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide?
The InChIKey is FHHGHAPCGKYRCJ-RXVVDRJESA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-2-3-12-23-20(26)21(27)16-7-5-4-6-15(16)19(25)28-18(21)17(24)13-8-10-14(22)11-9-13/h4-11,18,27H,2-3,12H2,1H3,(H,23,26)/t18-,21-/m0/s1.
What are the key properties of (3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide?
(3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide has a molecular weight of 446.30 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-bromobenzoyl)-N-butyl-4-hydroxy-1-oxo-3H-isochromene-4-carboxamide is sourced from PubChem (CID 102367894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).