3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide

C24H19Cl2N3O5 — CID 163301171

IUPAC3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3ccc(OCCO)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C24H19Cl2N3O5/c25-17-10-15(11-18(26)22(17)31)23(32)28-20-3-1-2-19-21(20)24(33)29(13-27-19)12-14-4-6-16(7-5-14)34-9-8-30/h1-7,10-11,13,30-31H,8-9,12H2,(H,28,32)
InChIKeyVTYZWHUSLLXGMC-UHFFFAOYSA-N
MW500.34 g/mol
LogP4.08
Rot. Bonds7

About 3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide

3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide (PubChem CID 163301171) has the molecular formula C24H19Cl2N3O5 and a molecular weight of 500.34 g/mol. Its IUPAC name is 3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide
PubChem CID163301171
Molecular FormulaC24H19Cl2N3O5
Molecular Weight500.34 g/mol
Exact Mass499.07
IUPAC Name3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide
SMILESO=C(Nc1cccc2ncn(Cc3ccc(OCCO)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C24H19Cl2N3O5/c25-17-10-15(11-18(26)22(17)31)23(32)28-20-3-1-2-19-21(20)24(33)29(13-27-19)12-14-4-6-16(7-5-14)34-9-8-30/h1-7,10-11,13,30-31H,8-9,12H2,(H,28,32)
InChIKeyVTYZWHUSLLXGMC-UHFFFAOYSA-N
XLogP4.08
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide?
The IUPAC name of 3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide (CID 163301171) is 3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide?
The canonical SMILES for 3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide is O=C(Nc1cccc2ncn(Cc3ccc(OCCO)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide?
The InChIKey is VTYZWHUSLLXGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O5/c25-17-10-15(11-18(26)22(17)31)23(32)28-20-3-1-2-19-21(20)24(33)29(13-27-19)12-14-4-6-16(7-5-14)34-9-8-30/h1-7,10-11,13,30-31H,8-9,12H2,(H,28,32).
What are the key properties of 3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide?
3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide has a molecular weight of 500.34 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide is sourced from PubChem (CID 163301171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).