2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide

C32H36BrNO4 — CID 139193229

IUPAC2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide
SMILESCC[C@]1(NC(=O)c2ccccc2Br)C(=O)Oc2ccccc2[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H36BrNO4/c1-8-32(34-28(36)20-13-9-11-15-24(20)33)26(21-14-10-12-16-25(21)38-29(32)37)19-17-22(30(2,3)4)27(35)23(18-19)31(5,6)7/h9-18,26,35H,8H2,1-7H3,(H,34,36)/t26-,32+/m0/s1
InChIKeyCLPKWSGTNIVHHU-XYFQYJLHSA-N
MW578.55 g/mol
LogP7.38
Rot. Bonds4

About 2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide

2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide (PubChem CID 139193229) has the molecular formula C32H36BrNO4 and a molecular weight of 578.55 g/mol. Its IUPAC name is 2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide
PubChem CID139193229
Molecular FormulaC32H36BrNO4
Molecular Weight578.55 g/mol
Exact Mass577.18
IUPAC Name2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide
SMILESCC[C@]1(NC(=O)c2ccccc2Br)C(=O)Oc2ccccc2[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C32H36BrNO4/c1-8-32(34-28(36)20-13-9-11-15-24(20)33)26(21-14-10-12-16-25(21)38-29(32)37)19-17-22(30(2,3)4)27(35)23(18-19)31(5,6)7/h9-18,26,35H,8H2,1-7H3,(H,34,36)/t26-,32+/m0/s1
InChIKeyCLPKWSGTNIVHHU-XYFQYJLHSA-N
XLogP7.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-(9H-xanthen-9-yl)phenol
CID 139095938
2-(3,5-ditert-butyl-4-hydroxyphenyl)benzohydrazide
CID 87280796
2-bromo-N-(2-methylbutan-2-yl)benzamide
CID 24700588
2-bromo-N-(2,2-dimethylpropanethioyl)benzamide
CID 15122719
2-chloro-N-(3,5-ditert-butyl-4-hydroxyphenyl)benzamide
CID 56697988
2-bromo-N-(2,3-dihydro-1-benzofuran-3-yl)benzamide
CID 62070746
2-bromo-N-[(2S)-2-hydroxy-2-phenylpropyl]benzamide
CID 95368019
N-[2-(1-benzofuran-2-yl)-2-hydroxypropyl]-2-bromobenzamide
CID 86267113
2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40810154
2-bromo-N-(2-methyl-2-piperidin-1-ylpropyl)benzamide
CID 51148947
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate
CID 94797947

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide?
The IUPAC name of 2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide (CID 139193229) is 2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide?
The canonical SMILES for 2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide is CC[C@]1(NC(=O)c2ccccc2Br)C(=O)Oc2ccccc2[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide?
The InChIKey is CLPKWSGTNIVHHU-XYFQYJLHSA-N. The full InChI is InChI=1S/C32H36BrNO4/c1-8-32(34-28(36)20-13-9-11-15-24(20)33)26(21-14-10-12-16-25(21)38-29(32)37)19-17-22(30(2,3)4)27(35)23(18-19)31(5,6)7/h9-18,26,35H,8H2,1-7H3,(H,34,36)/t26-,32+/m0/s1.
What are the key properties of 2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide?
2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide has a molecular weight of 578.55 g/mol, XLogP of 7.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3R,4S)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-ethyl-2-oxo-4H-chromen-3-yl]benzamide is sourced from PubChem (CID 139193229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).