1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one

C62H55ClN6O8 — CID 157206025

IUPAC1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one
SMILESCOc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc(Oc4cccc(CC(=O)Cc5ccccc5)c4)cc3)c2cc1OC.Nc1ccc(Oc2cccc(CC(=O)Cc3ccccc3)c2)cc1
InChIInChI=1S/C31H27N3O4.C21H19NO2.C10H9ClN2O2/c1-36-29-18-27-28(19-30(29)37-2)32-20-33-31(27)34-23-11-13-25(14-12-23)38-26-10-6-9-22(17-26)16-24(35)15-21-7-4-3-5-8-21;22-18-9-11-20(12-10-18)24-21-8-4-7-17(15-21)14-19(23)13-16-5-2-1-3-6-16;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11/h3-14,17-20H,15-16H2,1-2H3,(H,32,33,34);1-12,15H,13-14,22H2;3-5H,1-2H3
InChIKeyARJFRORMASWVAQ-UHFFFAOYSA-N
MW1047.61 g/mol
LogP13.25
Rot. Bonds18

About 1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one

1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one (PubChem CID 157206025) has the molecular formula C62H55ClN6O8 and a molecular weight of 1047.61 g/mol. Its IUPAC name is 1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one
PubChem CID157206025
Molecular FormulaC62H55ClN6O8
Molecular Weight1047.61 g/mol
Exact Mass1046.38
IUPAC Name1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one
SMILESCOc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc(Oc4cccc(CC(=O)Cc5ccccc5)c4)cc3)c2cc1OC.Nc1ccc(Oc2cccc(CC(=O)Cc3ccccc3)c2)cc1
InChIInChI=1S/C31H27N3O4.C21H19NO2.C10H9ClN2O2/c1-36-29-18-27-28(19-30(29)37-2)32-20-33-31(27)34-23-11-13-25(14-12-23)38-26-10-6-9-22(17-26)16-24(35)15-21-7-4-3-5-8-21;22-18-9-11-20(12-10-18)24-21-8-4-7-17(15-21)14-19(23)13-16-5-2-1-3-6-16;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11/h3-14,17-20H,15-16H2,1-2H3,(H,32,33,34);1-12,15H,13-14,22H2;3-5H,1-2H3
InChIKeyARJFRORMASWVAQ-UHFFFAOYSA-N
XLogP13.25
TPSA179.13 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.61
LogP ≤ 513.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one?
The IUPAC name of 1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one (CID 157206025) is 1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one.
What is the SMILES notation for 1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one?
The canonical SMILES for 1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one is COc1cc2ncnc(Cl)c2cc1OC.COc1cc2ncnc(Nc3ccc(Oc4cccc(CC(=O)Cc5ccccc5)c4)cc3)c2cc1OC.Nc1ccc(Oc2cccc(CC(=O)Cc3ccccc3)c2)cc1.
What is the InChIKey of 1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one?
The InChIKey is ARJFRORMASWVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4.C21H19NO2.C10H9ClN2O2/c1-36-29-18-27-28(19-30(29)37-2)32-20-33-31(27)34-23-11-13-25(14-12-23)38-26-10-6-9-22(17-26)16-24(35)15-21-7-4-3-5-8-21;22-18-9-11-20(12-10-18)24-21-8-4-7-17(15-21)14-19(23)13-16-5-2-1-3-6-16;1-14-8-3-6-7(4-9(8)15-2)12-5-13-10(6)11/h3-14,17-20H,15-16H2,1-2H3,(H,32,33,34);1-12,15H,13-14,22H2;3-5H,1-2H3.
What are the key properties of 1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one?
1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one has a molecular weight of 1047.61 g/mol, XLogP of 13.25, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminophenoxy)phenyl]-3-phenylpropan-2-one;4-chloro-6,7-dimethoxyquinazoline;1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenoxy]phenyl]-3-phenylpropan-2-one is sourced from PubChem (CID 157206025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).