[1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium

C23H27Br2NO7P+ — CID 123484294

IUPAC[1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
SMILESCCOC(=O)CC(NC(=O)c1cc(Oc2c(Br)cc(C(C)(O)[PH+]=O)cc2Br)ccc1O)C(C)C
InChIInChI=1S/C23H26Br2NO7P/c1-5-32-20(28)11-18(12(2)3)26-22(29)15-10-14(6-7-19(15)27)33-21-16(24)8-13(9-17(21)25)23(4,30)34-31/h6-10,12,18,27,30H,5,11H2,1-4H3,(H,26,29)/p+1
InChIKeyKHUOTECKOFCSMX-UHFFFAOYSA-O
MW620.25 g/mol
LogP5.61
Rot. Bonds10

About [1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium

[1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium (PubChem CID 123484294) has the molecular formula C23H27Br2NO7P+ and a molecular weight of 620.25 g/mol. Its IUPAC name is [1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium.

Molecular Properties

Compound Name[1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
PubChem CID123484294
Molecular FormulaC23H27Br2NO7P+
Molecular Weight620.25 g/mol
Exact Mass617.99
IUPAC Name[1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium
SMILESCCOC(=O)CC(NC(=O)c1cc(Oc2c(Br)cc(C(C)(O)[PH+]=O)cc2Br)ccc1O)C(C)C
InChIInChI=1S/C23H26Br2NO7P/c1-5-32-20(28)11-18(12(2)3)26-22(29)15-10-14(6-7-19(15)27)33-21-16(24)8-13(9-17(21)25)23(4,30)34-31/h6-10,12,18,27,30H,5,11H2,1-4H3,(H,26,29)/p+1
InChIKeyKHUOTECKOFCSMX-UHFFFAOYSA-O
XLogP5.61
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.25
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium?
The IUPAC name of [1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium (CID 123484294) is [1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium.
What is the SMILES notation for [1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium?
The canonical SMILES for [1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium is CCOC(=O)CC(NC(=O)c1cc(Oc2c(Br)cc(C(C)(O)[PH+]=O)cc2Br)ccc1O)C(C)C.
What is the InChIKey of [1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium?
The InChIKey is KHUOTECKOFCSMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26Br2NO7P/c1-5-32-20(28)11-18(12(2)3)26-22(29)15-10-14(6-7-19(15)27)33-21-16(24)8-13(9-17(21)25)23(4,30)34-31/h6-10,12,18,27,30H,5,11H2,1-4H3,(H,26,29)/p+1.
What are the key properties of [1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium?
[1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium has a molecular weight of 620.25 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-dibromo-4-[3-[(1-ethoxy-4-methyl-1-oxopentan-3-yl)carbamoyl]-4-hydroxyphenoxy]phenyl]-1-hydroxyethyl]-oxophosphanium is sourced from PubChem (CID 123484294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).