N-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide

C20H22BrNO4 — CID 69260627

IUPACN-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide
SMILESCOc1ccc(Cc2cc(Br)c(O[C@H]3CCOC3)cc2NC(C)=O)cc1
InChIInChI=1S/C20H22BrNO4/c1-13(23)22-19-11-20(26-17-7-8-25-12-17)18(21)10-15(19)9-14-3-5-16(24-2)6-4-14/h3-6,10-11,17H,7-9,12H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyZXYNDGYCFDEIHC-KRWDZBQOSA-N
MW420.30 g/mol
LogP4.17
Rot. Bonds6

About N-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide

N-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide (PubChem CID 69260627) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is N-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide
PubChem CID69260627
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC NameN-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide
SMILESCOc1ccc(Cc2cc(Br)c(O[C@H]3CCOC3)cc2NC(C)=O)cc1
InChIInChI=1S/C20H22BrNO4/c1-13(23)22-19-11-20(26-17-7-8-25-12-17)18(21)10-15(19)9-14-3-5-16(24-2)6-4-14/h3-6,10-11,17H,7-9,12H2,1-2H3,(H,22,23)/t17-/m0/s1
InChIKeyZXYNDGYCFDEIHC-KRWDZBQOSA-N
XLogP4.17
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide?
The IUPAC name of N-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide (CID 69260627) is N-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide?
The canonical SMILES for N-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide is COc1ccc(Cc2cc(Br)c(O[C@H]3CCOC3)cc2NC(C)=O)cc1.
What is the InChIKey of N-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide?
The InChIKey is ZXYNDGYCFDEIHC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-13(23)22-19-11-20(26-17-7-8-25-12-17)18(21)10-15(19)9-14-3-5-16(24-2)6-4-14/h3-6,10-11,17H,7-9,12H2,1-2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of N-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide?
N-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide has a molecular weight of 420.30 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[(4-methoxyphenyl)methyl]-5-[(3S)-oxolan-3-yl]oxyphenyl]acetamide is sourced from PubChem (CID 69260627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).