(3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C25H24BrNO6 — CID 127025552

IUPAC(3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIInChI=1S/C25H24BrNO6/c1-29-19-11-10-15(12-18(19)26)22-24(33-17-8-6-5-7-9-17)25(28)27(22)16-13-20(30-2)23(32-4)21(14-16)31-3/h5-14,22,24H,1-4H3/t22-,24-/m1/s1
InChIKeyFFBFPPJRMHDLTO-ISKFKSNPSA-N
MW514.37 g/mol
LogP5.02
Rot. Bonds8

About (3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

(3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 127025552) has the molecular formula C25H24BrNO6 and a molecular weight of 514.37 g/mol. Its IUPAC name is (3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
PubChem CID127025552
Molecular FormulaC25H24BrNO6
Molecular Weight514.37 g/mol
Exact Mass513.08
IUPAC Name(3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1ccc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1Br
InChIInChI=1S/C25H24BrNO6/c1-29-19-11-10-15(12-18(19)26)22-24(33-17-8-6-5-7-9-17)25(28)27(22)16-13-20(30-2)23(32-4)21(14-16)31-3/h5-14,22,24H,1-4H3/t22-,24-/m1/s1
InChIKeyFFBFPPJRMHDLTO-ISKFKSNPSA-N
XLogP5.02
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 127025552) is (3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is COc1ccc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1Br.
What is the InChIKey of (3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The InChIKey is FFBFPPJRMHDLTO-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H24BrNO6/c1-29-19-11-10-15(12-18(19)26)22-24(33-17-8-6-5-7-9-17)25(28)27(22)16-13-20(30-2)23(32-4)21(14-16)31-3/h5-14,22,24H,1-4H3/t22-,24-/m1/s1.
What are the key properties of (3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
(3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 514.37 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 127025552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).