7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide

C19H16BrNO4 — CID 172905649

IUPAC7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1cc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C19H16BrNO4/c1-24-16-5-3-2-4-12(16)8-9-21-18(22)17-10-13-6-7-14(20)11-15(13)19(23)25-17/h2-7,10-11H,8-9H2,1H3,(H,21,22)
InChIKeyNLKRNTUHKKARAV-UHFFFAOYSA-N
MW402.24 g/mol
LogP3.54
Rot. Bonds5

About 7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide

7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide (PubChem CID 172905649) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is 7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide
PubChem CID172905649
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1cc2ccc(Br)cc2c(=O)o1
InChIInChI=1S/C19H16BrNO4/c1-24-16-5-3-2-4-12(16)8-9-21-18(22)17-10-13-6-7-14(20)11-15(13)19(23)25-17/h2-7,10-11H,8-9H2,1H3,(H,21,22)
InChIKeyNLKRNTUHKKARAV-UHFFFAOYSA-N
XLogP3.54
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dibromo-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 103882028
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CID 112529275
7-bromo-N-[(4-methylphenyl)methyl]-1-oxoisochromene-3-carboxamide
CID 172905790
2-(6-bromonaphthalen-2-yl)oxy-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 9231224
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CID 110788022
6-bromo-N-[2-(2-chlorophenyl)ethyl]-1-benzofuran-2-carboxamide
CID 112529403
6-bromo-N-[2-(2-methoxyphenyl)ethyl]-2-pyridin-2-ylquinoline-4-carboxamide
CID 1261404
7-bromo-N-[(2-methoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 39709859
N'-(2-methoxyethyl)-N-[2-(2-methoxyphenyl)ethyl]oxamide
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3-bromo-4-ethoxy-5-methoxy-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 26181168
2-(3,4-dimethylphenyl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 8911158
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide?
The IUPAC name of 7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide (CID 172905649) is 7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for 7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide?
The canonical SMILES for 7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide is COc1ccccc1CCNC(=O)c1cc2ccc(Br)cc2c(=O)o1.
What is the InChIKey of 7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide?
The InChIKey is NLKRNTUHKKARAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-24-16-5-3-2-4-12(16)8-9-21-18(22)17-10-13-6-7-14(20)11-15(13)19(23)25-17/h2-7,10-11H,8-9H2,1H3,(H,21,22).
What are the key properties of 7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide?
7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide has a molecular weight of 402.24 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 172905649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).