(2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide

C19H16BrNO4 — CID 7916163

IUPAC(2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
SMILESCc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccc(Br)cc3)ccc12
InChIInChI=1S/C19H16BrNO4/c1-11-9-18(22)25-17-10-15(7-8-16(11)17)24-12(2)19(23)21-14-5-3-13(20)4-6-14/h3-10,12H,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyZQVKYTUOOHBCMZ-LBPRGKRZSA-N
MW402.24 g/mol
LogP4.27
Rot. Bonds4

About (2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide

(2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide (PubChem CID 7916163) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
PubChem CID7916163
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name(2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
SMILESCc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccc(Br)cc3)ccc12
InChIInChI=1S/C19H16BrNO4/c1-11-9-18(22)25-17-10-15(7-8-16(11)17)24-12(2)19(23)21-14-5-3-13(20)4-6-14/h3-10,12H,1-2H3,(H,21,23)/t12-/m0/s1
InChIKeyZQVKYTUOOHBCMZ-LBPRGKRZSA-N
XLogP4.27
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 16544795
4-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzamide
CID 7967896
(2R)-N-(4-bromophenyl)-2-(4,7-dimethyl-2-oxochromen-6-yl)oxypropanamide
CID 40653271
propan-2-yl 4-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
CID 1178021
N-(3-chloro-4-methylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191790
N-(4-methyl-2-oxochromen-7-yl)-2-phenoxypropanamide
CID 16551217
N-(2,6-dimethylphenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 19191724
(2S)-N-(4-methyl-2-oxochromen-7-yl)-2-(4-nitrophenoxy)propanamide
CID 94332276
(2S)-2-(4-methyl-2-oxochromen-7-yl)oxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 1178043
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(2-propan-2-ylphenyl)propanamide
CID 19191726

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide (CID 7916163) is (2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide is Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccc(Br)cc3)ccc12.
What is the InChIKey of (2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide?
The InChIKey is ZQVKYTUOOHBCMZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-11-9-18(22)25-17-10-15(7-8-16(11)17)24-12(2)19(23)21-14-5-3-13(20)4-6-14/h3-10,12H,1-2H3,(H,21,23)/t12-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide?
(2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide has a molecular weight of 402.24 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide is sourced from PubChem (CID 7916163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).