6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide

C20H18BrNO3 — CID 2090696

IUPAC6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide
SMILESC[C@H](CCc1ccccc1)NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C20H18BrNO3/c1-13(7-8-14-5-3-2-4-6-14)22-19(23)17-12-15-11-16(21)9-10-18(15)25-20(17)24/h2-6,9-13H,7-8H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyPZESVLDYLMTAJQ-CYBMUJFWSA-N
MW400.27 g/mol
LogP4.31
Rot. Bonds5

About 6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide

6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide (PubChem CID 2090696) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is 6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide
PubChem CID2090696
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide
SMILESC[C@H](CCc1ccccc1)NC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C20H18BrNO3/c1-13(7-8-14-5-3-2-4-6-14)22-19(23)17-12-15-11-16(21)9-10-18(15)25-20(17)24/h2-6,9-13H,7-8H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyPZESVLDYLMTAJQ-CYBMUJFWSA-N
XLogP4.31
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-oxo-N-(3-phenylpropyl)chromene-3-carboxamide
CID 3816186
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661
6-bromo-2-oxo-N'-[(2R)-2-(4-phenylmethoxyphenoxy)propanoyl]chromene-3-carbohydrazide
CID 996211
5-bromo-2-ethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2947744
5-bromo-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 46430131
2-oxo-N-pent-4-yn-2-ylchromene-3-carboxamide
CID 115661722
3-bromo-N-(4-phenylbutan-2-yl)benzamide
CID 2900387
3-bromo-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 880257
6-bromo-2-oxo-N-[1-(oxolan-2-yl)ethyl]chromene-3-carboxamide
CID 6464465
6-bromo-N'-(2-chlorobenzoyl)-2-oxochromene-3-carbohydrazide
CID 19133244
6-bromo-N'-[(2S)-2-(2-bromophenoxy)propanoyl]-2-oxochromene-3-carbohydrazide
CID 996207
5-bromo-N-butan-2-yl-1-benzofuran-2-carboxamide
CID 19225413

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide?
The IUPAC name of 6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide (CID 2090696) is 6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide.
What is the SMILES notation for 6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide?
The canonical SMILES for 6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide is C[C@H](CCc1ccccc1)NC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of 6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide?
The InChIKey is PZESVLDYLMTAJQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-13(7-8-14-5-3-2-4-6-14)22-19(23)17-12-15-11-16(21)9-10-18(15)25-20(17)24/h2-6,9-13H,7-8H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide?
6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide has a molecular weight of 400.27 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide is sourced from PubChem (CID 2090696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).