2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one

C39H41BrN2O6 — CID 157407057

IUPAC2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one
SMILESCC(C)n1c(=O)c(-c2ccc(O)cc2)cc2ccccc21.CC(C)n1c(=O)c(-c2ccc(OCO)cc2)cc2ccccc21.OCCBr
InChIInChI=1S/C19H19NO3.C18H17NO2.C2H5BrO/c1-13(2)20-18-6-4-3-5-15(18)11-17(19(20)22)14-7-9-16(10-8-14)23-12-21;1-12(2)19-17-6-4-3-5-14(17)11-16(18(19)21)13-7-9-15(20)10-8-13;3-1-2-4/h3-11,13,21H,12H2,1-2H3;3-12,20H,1-2H3;4H,1-2H2
InChIKeyBNVMENWHXFJNKV-UHFFFAOYSA-N
MW713.67 g/mol
LogP7.91
Rot. Bonds7

About 2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one

2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one (PubChem CID 157407057) has the molecular formula C39H41BrN2O6 and a molecular weight of 713.67 g/mol. Its IUPAC name is 2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one.

Molecular Properties

Compound Name2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one
PubChem CID157407057
Molecular FormulaC39H41BrN2O6
Molecular Weight713.67 g/mol
Exact Mass712.21
IUPAC Name2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one
SMILESCC(C)n1c(=O)c(-c2ccc(O)cc2)cc2ccccc21.CC(C)n1c(=O)c(-c2ccc(OCO)cc2)cc2ccccc21.OCCBr
InChIInChI=1S/C19H19NO3.C18H17NO2.C2H5BrO/c1-13(2)20-18-6-4-3-5-15(18)11-17(19(20)22)14-7-9-16(10-8-14)23-12-21;1-12(2)19-17-6-4-3-5-14(17)11-16(18(19)21)13-7-9-15(20)10-8-13;3-1-2-4/h3-11,13,21H,12H2,1-2H3;3-12,20H,1-2H3;4H,1-2H2
InChIKeyBNVMENWHXFJNKV-UHFFFAOYSA-N
XLogP7.91
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.67
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one?
The IUPAC name of 2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one (CID 157407057) is 2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one.
What is the SMILES notation for 2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one?
The canonical SMILES for 2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one is CC(C)n1c(=O)c(-c2ccc(O)cc2)cc2ccccc21.CC(C)n1c(=O)c(-c2ccc(OCO)cc2)cc2ccccc21.OCCBr.
What is the InChIKey of 2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one?
The InChIKey is BNVMENWHXFJNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.C18H17NO2.C2H5BrO/c1-13(2)20-18-6-4-3-5-15(18)11-17(19(20)22)14-7-9-16(10-8-14)23-12-21;1-12(2)19-17-6-4-3-5-14(17)11-16(18(19)21)13-7-9-15(20)10-8-13;3-1-2-4/h3-11,13,21H,12H2,1-2H3;3-12,20H,1-2H3;4H,1-2H2.
What are the key properties of 2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one?
2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one has a molecular weight of 713.67 g/mol, XLogP of 7.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethanol;3-[4-(hydroxymethoxy)phenyl]-1-propan-2-ylquinolin-2-one;3-(4-hydroxyphenyl)-1-propan-2-ylquinolin-2-one is sourced from PubChem (CID 157407057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).