2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid

C33H27ClN4O4 — CID 156771165

IUPAC2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid
SMILESCC(C)(NCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C33H27ClN4O4/c1-33(2,32(39)40)38-18-24-15-27(34)29(16-28(24)41-19-22-9-6-8-21(14-22)17-35)42-31-26-13-7-12-25(30(26)36-20-37-31)23-10-4-3-5-11-23/h3-16,20,38H,18-19H2,1-2H3,(H,39,40)
InChIKeyCLOJSHNJFYEKCB-UHFFFAOYSA-N
MW579.06 g/mol
LogP7.15
Rot. Bonds10

About 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid

2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid (PubChem CID 156771165) has the molecular formula C33H27ClN4O4 and a molecular weight of 579.06 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid
PubChem CID156771165
Molecular FormulaC33H27ClN4O4
Molecular Weight579.06 g/mol
Exact Mass578.17
IUPAC Name2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid
SMILESCC(C)(NCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C33H27ClN4O4/c1-33(2,32(39)40)38-18-24-15-27(34)29(16-28(24)41-19-22-9-6-8-21(14-22)17-35)42-31-26-13-7-12-25(30(26)36-20-37-31)23-10-4-3-5-11-23/h3-16,20,38H,18-19H2,1-2H3,(H,39,40)
InChIKeyCLOJSHNJFYEKCB-UHFFFAOYSA-N
XLogP7.15
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.06
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid (CID 156771165) is 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid is CC(C)(NCc1cc(Cl)c(Oc2ncnc3c(-c4ccccc4)cccc23)cc1OCc1cccc(C#N)c1)C(=O)O.
What is the InChIKey of 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid?
The InChIKey is CLOJSHNJFYEKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN4O4/c1-33(2,32(39)40)38-18-24-15-27(34)29(16-28(24)41-19-22-9-6-8-21(14-22)17-35)42-31-26-13-7-12-25(30(26)36-20-37-31)23-10-4-3-5-11-23/h3-16,20,38H,18-19H2,1-2H3,(H,39,40).
What are the key properties of 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid?
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid has a molecular weight of 579.06 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxyphenyl]methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 156771165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).