7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide

C26H22BrNO4 — CID 43843453

IUPAC7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide
SMILESO=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1cccc2ccccc12)CC1CCCO1
InChIInChI=1S/C26H22BrNO4/c27-19-10-11-22-23(29)14-25(32-24(22)13-19)26(30)28(16-20-8-4-12-31-20)15-18-7-3-6-17-5-1-2-9-21(17)18/h1-3,5-7,9-11,13-14,20H,4,8,12,15-16H2
InChIKeyWAQSKMFYFQWJCV-UHFFFAOYSA-N
MW492.37 g/mol
LogP5.53
Rot. Bonds5

About 7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide

7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide (PubChem CID 43843453) has the molecular formula C26H22BrNO4 and a molecular weight of 492.37 g/mol. Its IUPAC name is 7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide
PubChem CID43843453
Molecular FormulaC26H22BrNO4
Molecular Weight492.37 g/mol
Exact Mass491.07
IUPAC Name7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide
SMILESO=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1cccc2ccccc12)CC1CCCO1
InChIInChI=1S/C26H22BrNO4/c27-19-10-11-22-23(29)14-25(32-24(22)13-19)26(30)28(16-20-8-4-12-31-20)15-18-7-3-6-17-5-1-2-9-21(17)18/h1-3,5-7,9-11,13-14,20H,4,8,12,15-16H2
InChIKeyWAQSKMFYFQWJCV-UHFFFAOYSA-N
XLogP5.53
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.37
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)chromene-2-carboxamide
CID 35541317
6-bromo-N-(furan-2-ylmethyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-2-carboxamide
CID 35541273
6-bromo-N-[(2-fluorophenyl)methyl]-3-methyl-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 19120202
N-[(4-chlorophenyl)methyl]-6,7-dimethyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-2-carboxamide
CID 40871229
6-fluoro-N-[(4-fluorophenyl)methyl]-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide
CID 43843151
6-chloro-N-(furan-2-ylmethyl)-7-methyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-2-carboxamide
CID 35338090
N-[(2,3-dimethoxyphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 1433078
N-(cyclobutylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 95225190
N-[(4-ethylphenyl)methyl]-6-fluoro-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-2-carboxamide
CID 35541235
6-fluoro-N-(furan-2-ylmethyl)-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]chromene-2-carboxamide
CID 35541191
6-fluoro-N-[(4-methoxyphenyl)methyl]-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide
CID 43843506
N-[(2-fluorophenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 3221325

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide?
The IUPAC name of 7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide (CID 43843453) is 7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide.
What is the SMILES notation for 7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide?
The canonical SMILES for 7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide is O=C(c1cc(=O)c2ccc(Br)cc2o1)N(Cc1cccc2ccccc12)CC1CCCO1.
What is the InChIKey of 7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide?
The InChIKey is WAQSKMFYFQWJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO4/c27-19-10-11-22-23(29)14-25(32-24(22)13-19)26(30)28(16-20-8-4-12-31-20)15-18-7-3-6-17-5-1-2-9-21(17)18/h1-3,5-7,9-11,13-14,20H,4,8,12,15-16H2.
What are the key properties of 7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide?
7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide has a molecular weight of 492.37 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(naphthalen-1-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)chromene-2-carboxamide is sourced from PubChem (CID 43843453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).