6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one

C18H18BrNO4 — CID 50888779

IUPAC6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one
SMILESCCOc1c(Br)cc(CNc2ccc3c(c2)C(=O)OC3)cc1OC
InChIInChI=1S/C18H18BrNO4/c1-3-23-17-15(19)6-11(7-16(17)22-2)9-20-13-5-4-12-10-24-18(21)14(12)8-13/h4-8,20H,3,9-10H2,1-2H3
InChIKeyCWCZPCKQEMQJRZ-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.14
Rot. Bonds6

About 6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one

6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one (PubChem CID 50888779) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one
PubChem CID50888779
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one
SMILESCCOc1c(Br)cc(CNc2ccc3c(c2)C(=O)OC3)cc1OC
InChIInChI=1S/C18H18BrNO4/c1-3-23-17-15(19)6-11(7-16(17)22-2)9-20-13-5-4-12-10-24-18(21)14(12)8-13/h4-8,20H,3,9-10H2,1-2H3
InChIKeyCWCZPCKQEMQJRZ-UHFFFAOYSA-N
XLogP4.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 979677
5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060006
N-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methoxyphenyl]acetamide
CID 78885123
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpyridin-3-amine
CID 79043030
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethoxyaniline
CID 126119393
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methylaniline
CID 43755589
5-[(3-bromo-4,5-dimethoxyphenyl)methylamino]benzimidazol-2-one;hydrochloride
CID 73362856
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-ethylaniline
CID 43764278
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060005
2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol
CID 29041411
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126124848

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one?
The IUPAC name of 6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one (CID 50888779) is 6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one is CCOc1c(Br)cc(CNc2ccc3c(c2)C(=O)OC3)cc1OC.
What is the InChIKey of 6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one?
The InChIKey is CWCZPCKQEMQJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-3-23-17-15(19)6-11(7-16(17)22-2)9-20-13-5-4-12-10-24-18(21)14(12)8-13/h4-8,20H,3,9-10H2,1-2H3.
What are the key properties of 6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one?
6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one has a molecular weight of 392.25 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 50888779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).