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

C29H21Cl2N3O2 — CID 118916218

IUPAC3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1
InChIInChI=1S/C29H21Cl2N3O2/c30-23-9-4-19(5-10-23)27(20-6-11-24(31)12-7-20)21-8-13-26-25(15-21)28(34-17-33-26)32-16-18-2-1-3-22(14-18)29(35)36/h1-15,17,27H,16H2,(H,35,36)(H,32,33,34)
InChIKeyPPBDGZPSEPVWKC-UHFFFAOYSA-N
MW514.41 g/mol
LogP7.43
Rot. Bonds7

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

3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid (PubChem CID 118916218) has the molecular formula C29H21Cl2N3O2 and a molecular weight of 514.41 g/mol. Its IUPAC name is 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid
PubChem CID118916218
Molecular FormulaC29H21Cl2N3O2
Molecular Weight514.41 g/mol
Exact Mass513.10
IUPAC Name3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1
InChIInChI=1S/C29H21Cl2N3O2/c30-23-9-4-19(5-10-23)27(20-6-11-24(31)12-7-20)21-8-13-26-25(15-21)28(34-17-33-26)32-16-18-2-1-3-22(14-18)29(35)36/h1-15,17,27H,16H2,(H,35,36)(H,32,33,34)
InChIKeyPPBDGZPSEPVWKC-UHFFFAOYSA-N
XLogP7.43
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid (CID 118916218) is 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid is O=C(O)c1cccc(CNc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1.
What is the InChIKey of 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid?
The InChIKey is PPBDGZPSEPVWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O2/c30-23-9-4-19(5-10-23)27(20-6-11-24(31)12-7-20)21-8-13-26-25(15-21)28(34-17-33-26)32-16-18-2-1-3-22(14-18)29(35)36/h1-15,17,27H,16H2,(H,35,36)(H,32,33,34).
What are the key properties of 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid?
3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid has a molecular weight of 514.41 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 118916218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).