2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide

C17H18BrNO4 — CID 16637940

IUPAC2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide
SMILESCOc1cc(Br)c(CC(Cc2ccc(O)cc2)C(N)=O)cc1O
InChIInChI=1S/C17H18BrNO4/c1-23-16-9-14(18)11(8-15(16)21)7-12(17(19)22)6-10-2-4-13(20)5-3-10/h2-5,8-9,12,20-21H,6-7H2,1H3,(H2,19,22)
InChIKeyTUARDVSSMSQVPX-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.76
Rot. Bonds6

About 2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide

2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 16637940) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID16637940
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide
SMILESCOc1cc(Br)c(CC(Cc2ccc(O)cc2)C(N)=O)cc1O
InChIInChI=1S/C17H18BrNO4/c1-23-16-9-14(18)11(8-15(16)21)7-12(17(19)22)6-10-2-4-13(20)5-3-10/h2-5,8-9,12,20-21H,6-7H2,1H3,(H2,19,22)
InChIKeyTUARDVSSMSQVPX-UHFFFAOYSA-N
XLogP2.76
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of 2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide (CID 16637940) is 2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for 2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for 2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide is COc1cc(Br)c(CC(Cc2ccc(O)cc2)C(N)=O)cc1O.
What is the InChIKey of 2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is TUARDVSSMSQVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-23-16-9-14(18)11(8-15(16)21)7-12(17(19)22)6-10-2-4-13(20)5-3-10/h2-5,8-9,12,20-21H,6-7H2,1H3,(H2,19,22).
What are the key properties of 2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide?
2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 380.24 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 16637940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).