5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide

C17H11Br2NO3 — CID 171358633

IUPAC5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)c1cc2c(Br)cccc2oc1=O
InChIInChI=1S/C17H11Br2NO3/c18-11-6-4-10(5-7-11)9-20-16(21)13-8-12-14(19)2-1-3-15(12)23-17(13)22/h1-8H,9H2,(H,20,21)
InChIKeyUVXSAVRJQSGRRT-UHFFFAOYSA-N
MW437.09 g/mol
LogP4.25
Rot. Bonds3

About 5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide

5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 171358633) has the molecular formula C17H11Br2NO3 and a molecular weight of 437.09 g/mol. Its IUPAC name is 5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID171358633
Molecular FormulaC17H11Br2NO3
Molecular Weight437.09 g/mol
Exact Mass434.91
IUPAC Name5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)c1cc2c(Br)cccc2oc1=O
InChIInChI=1S/C17H11Br2NO3/c18-11-6-4-10(5-7-11)9-20-16(21)13-8-12-14(19)2-1-3-15(12)23-17(13)22/h1-8H,9H2,(H,20,21)
InChIKeyUVXSAVRJQSGRRT-UHFFFAOYSA-N
XLogP4.25
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.09
LogP ≤ 54.25
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

4-bromo-N-[2-(4-bromophenyl)ethyl]-1-benzofuran-2-carboxamide
CID 112529138
6-bromo-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 2484379
methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate
CID 47058004
4-bromo-N-[(4-bromophenyl)methyl]-2-chlorobenzamide
CID 61401019
2-oxo-N-[(4-propoxyphenyl)methyl]chromene-3-carboxamide
CID 110793766
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide
CID 86986297
2-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]chromene-3-carboxamide
CID 17354240
2,4-dibromo-N-[(3-bromophenyl)methyl]benzamide
CID 107939159
N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
N-[(4-methoxyphenyl)methyl]-8-methyl-2-oxochromene-3-carboxamide
CID 100794114

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of 5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide (CID 171358633) is 5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide is O=C(NCc1ccc(Br)cc1)c1cc2c(Br)cccc2oc1=O.
What is the InChIKey of 5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is UVXSAVRJQSGRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2NO3/c18-11-6-4-10(5-7-11)9-20-16(21)13-8-12-14(19)2-1-3-15(12)23-17(13)22/h1-8H,9H2,(H,20,21).
What are the key properties of 5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide?
5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 437.09 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-bromophenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 171358633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).