5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide

C15H14BrNO5 — CID 1417661

IUPAC5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2coc(=O)c(Br)c2)cc1OC
InChIInChI=1S/C15H14BrNO5/c1-20-12-4-3-9(5-13(12)21-2)7-17-14(18)10-6-11(16)15(19)22-8-10/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyOWGMQCGHSJGMFM-UHFFFAOYSA-N
MW368.18 g/mol
LogP2.35
Rot. Bonds5

About 5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide

5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide (PubChem CID 1417661) has the molecular formula C15H14BrNO5 and a molecular weight of 368.18 g/mol. Its IUPAC name is 5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide
PubChem CID1417661
Molecular FormulaC15H14BrNO5
Molecular Weight368.18 g/mol
Exact Mass367.01
IUPAC Name5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2coc(=O)c(Br)c2)cc1OC
InChIInChI=1S/C15H14BrNO5/c1-20-12-4-3-9(5-13(12)21-2)7-17-14(18)10-6-11(16)15(19)22-8-10/h3-6,8H,7H2,1-2H3,(H,17,18)
InChIKeyOWGMQCGHSJGMFM-UHFFFAOYSA-N
XLogP2.35
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrole-3-carboxamide
CID 110762676
4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734
N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide
CID 107023018
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
N-[[3-[[(3,4-dimethoxybenzoyl)amino]methyl]phenyl]methyl]-3,4-dimethoxybenzamide
CID 2841934
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
3-bromo-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 27259778
N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxybenzamide
CID 43397926
3-bromo-N-(furan-3-ylmethyl)-4-methoxybenzamide
CID 47034242
4-(2-amino-2-oxoethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxybenzamide
CID 9082611
4-bromo-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,5-dimethoxybenzamide
CID 38966118
4-N-[(3,4-dimethoxyphenyl)methyl]-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048248

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide?
The IUPAC name of 5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide (CID 1417661) is 5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide is COc1ccc(CNC(=O)c2coc(=O)c(Br)c2)cc1OC.
What is the InChIKey of 5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide?
The InChIKey is OWGMQCGHSJGMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO5/c1-20-12-4-3-9(5-13(12)21-2)7-17-14(18)10-6-11(16)15(19)22-8-10/h3-6,8H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide?
5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide has a molecular weight of 368.18 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyran-3-carboxamide is sourced from PubChem (CID 1417661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).