2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol

C36H36BrN3O3 — CID 127026354

IUPAC2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol
SMILESC=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)C(O)(CCN(C)C)c1cccc(Br)c1
InChIInChI=1S/C36H36BrN3O3/c1-5-20-42-34-29(22-25-12-7-9-16-31(25)38-34)33(36(41,18-19-40(3)4)27-14-11-15-28(37)24-27)30-23-26-13-8-10-17-32(26)39-35(30)43-21-6-2/h5-17,22-24,33,41H,1-2,18-21H2,3-4H3
InChIKeyVBVMGRCNUWHODZ-UHFFFAOYSA-N
MW638.61 g/mol
LogP7.65
Rot. Bonds13

About 2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol

2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol (PubChem CID 127026354) has the molecular formula C36H36BrN3O3 and a molecular weight of 638.61 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol
PubChem CID127026354
Molecular FormulaC36H36BrN3O3
Molecular Weight638.61 g/mol
Exact Mass637.19
IUPAC Name2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol
SMILESC=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)C(O)(CCN(C)C)c1cccc(Br)c1
InChIInChI=1S/C36H36BrN3O3/c1-5-20-42-34-29(22-25-12-7-9-16-31(25)38-34)33(36(41,18-19-40(3)4)27-14-11-15-28(37)24-27)30-23-26-13-8-10-17-32(26)39-35(30)43-21-6-2/h5-17,22-24,33,41H,1-2,18-21H2,3-4H3
InChIKeyVBVMGRCNUWHODZ-UHFFFAOYSA-N
XLogP7.65
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol?
The IUPAC name of 2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol (CID 127026354) is 2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol.
What is the SMILES notation for 2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol?
The canonical SMILES for 2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol is C=CCOc1nc2ccccc2cc1C(c1cc2ccccc2nc1OCC=C)C(O)(CCN(C)C)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol?
The InChIKey is VBVMGRCNUWHODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36BrN3O3/c1-5-20-42-34-29(22-25-12-7-9-16-31(25)38-34)33(36(41,18-19-40(3)4)27-14-11-15-28(37)24-27)30-23-26-13-8-10-17-32(26)39-35(30)43-21-6-2/h5-17,22-24,33,41H,1-2,18-21H2,3-4H3.
What are the key properties of 2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol?
2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol has a molecular weight of 638.61 g/mol, XLogP of 7.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-(dimethylamino)-1,1-bis(2-prop-2-enoxyquinolin-3-yl)butan-2-ol is sourced from PubChem (CID 127026354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).