5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide

C15H14BrNO4 — CID 1427422

IUPAC5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2coc(=O)c(Br)c2)cc1
InChIInChI=1S/C15H14BrNO4/c1-20-12-4-2-10(3-5-12)6-7-17-14(18)11-8-13(16)15(19)21-9-11/h2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyRVNVJBCDZSHISD-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.38
Rot. Bonds5

About 5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide

5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide (PubChem CID 1427422) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide
PubChem CID1427422
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2coc(=O)c(Br)c2)cc1
InChIInChI=1S/C15H14BrNO4/c1-20-12-4-2-10(3-5-12)6-7-17-14(18)11-8-13(16)15(19)21-9-11/h2-5,8-9H,6-7H2,1H3,(H,17,18)
InChIKeyRVNVJBCDZSHISD-UHFFFAOYSA-N
XLogP2.38
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide?
The IUPAC name of 5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide (CID 1427422) is 5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide is COc1ccc(CCNC(=O)c2coc(=O)c(Br)c2)cc1.
What is the InChIKey of 5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide?
The InChIKey is RVNVJBCDZSHISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-20-12-4-2-10(3-5-12)6-7-17-14(18)11-8-13(16)15(19)21-9-11/h2-5,8-9H,6-7H2,1H3,(H,17,18).
What are the key properties of 5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide?
5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide has a molecular weight of 352.18 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(4-methoxyphenyl)ethyl]-6-oxopyran-3-carboxamide is sourced from PubChem (CID 1427422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).