methyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate

C30H23Cl2N3O2 — CID 118916052

IUPACmethyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1
InChIInChI=1S/C30H23Cl2N3O2/c1-37-30(36)23-4-2-3-19(15-23)17-33-29-26-16-22(9-14-27(26)34-18-35-29)28(20-5-10-24(31)11-6-20)21-7-12-25(32)13-8-21/h2-16,18,28H,17H2,1H3,(H,33,34,35)
InChIKeyIWKXHQACBUEQKQ-UHFFFAOYSA-N
MW528.44 g/mol
LogP7.52
Rot. Bonds7

About methyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate

methyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate (PubChem CID 118916052) has the molecular formula C30H23Cl2N3O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is methyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate
PubChem CID118916052
Molecular FormulaC30H23Cl2N3O2
Molecular Weight528.44 g/mol
Exact Mass527.12
IUPAC Namemethyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1
InChIInChI=1S/C30H23Cl2N3O2/c1-37-30(36)23-4-2-3-19(15-23)17-33-29-26-16-22(9-14-27(26)34-18-35-29)28(20-5-10-24(31)11-6-20)21-7-12-25(32)13-8-21/h2-16,18,28H,17H2,1H3,(H,33,34,35)
InChIKeyIWKXHQACBUEQKQ-UHFFFAOYSA-N
XLogP7.52
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate (CID 118916052) is methyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate is COC(=O)c1cccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1.
What is the InChIKey of methyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate?
The InChIKey is IWKXHQACBUEQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O2/c1-37-30(36)23-4-2-3-19(15-23)17-33-29-26-16-22(9-14-27(26)34-18-35-29)28(20-5-10-24(31)11-6-20)21-7-12-25(32)13-8-21/h2-16,18,28H,17H2,1H3,(H,33,34,35).
What are the key properties of methyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate?
methyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate has a molecular weight of 528.44 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate is sourced from PubChem (CID 118916052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).