N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide

C33H28Cl2FN3O3 — CID 5037142

IUPACN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C33H28Cl2FN3O3/c1-2-30(32-37-29-11-7-6-10-26(29)33(41)39(32)24-14-17-28(36)27(35)20-24)38(19-18-22-8-4-3-5-9-22)31(40)21-42-25-15-12-23(34)13-16-25/h3-17,20,30H,2,18-19,21H2,1H3
InChIKeySCCWDQBRDMDCBW-UHFFFAOYSA-N
MW604.51 g/mol
LogP7.43
Rot. Bonds10

About N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide

N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide (PubChem CID 5037142) has the molecular formula C33H28Cl2FN3O3 and a molecular weight of 604.51 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide
PubChem CID5037142
Molecular FormulaC33H28Cl2FN3O3
Molecular Weight604.51 g/mol
Exact Mass603.15
IUPAC NameN-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C33H28Cl2FN3O3/c1-2-30(32-37-29-11-7-6-10-26(29)33(41)39(32)24-14-17-28(36)27(35)20-24)38(19-18-22-8-4-3-5-9-22)31(40)21-42-25-15-12-23(34)13-16-25/h3-17,20,30H,2,18-19,21H2,1H3
InChIKeySCCWDQBRDMDCBW-UHFFFAOYSA-N
XLogP7.43
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.51
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide?
The IUPAC name of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide (CID 5037142) is N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide?
The canonical SMILES for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide?
The InChIKey is SCCWDQBRDMDCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2FN3O3/c1-2-30(32-37-29-11-7-6-10-26(29)33(41)39(32)24-14-17-28(36)27(35)20-24)38(19-18-22-8-4-3-5-9-22)31(40)21-42-25-15-12-23(34)13-16-25/h3-17,20,30H,2,18-19,21H2,1H3.
What are the key properties of N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide?
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide has a molecular weight of 604.51 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 5037142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).