N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide

C25H21N3O5 — CID 175872723

IUPACN-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(C=CC(=O)NO)cc3)c2=O)cc1
InChIInChI=1S/C25H21N3O5/c1-33-20-13-11-19(12-14-20)28-24(30)21-4-2-3-5-22(21)27(25(28)31)16-18-8-6-17(7-9-18)10-15-23(29)26-32/h2-15,32H,16H2,1H3,(H,26,29)
InChIKeyRKNWMKJUIDEWIU-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.73
Rot. Bonds6

About N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide

N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 175872723) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID175872723
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC NameN-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(C=CC(=O)NO)cc3)c2=O)cc1
InChIInChI=1S/C25H21N3O5/c1-33-20-13-11-19(12-14-20)28-24(30)21-4-2-3-5-22(21)27(25(28)31)16-18-8-6-17(7-9-18)10-15-23(29)26-32/h2-15,32H,16H2,1H3,(H,26,29)
InChIKeyRKNWMKJUIDEWIU-UHFFFAOYSA-N
XLogP2.73
TPSA102.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]sulfanylmethyl]phenyl]prop-2-enamide
CID 177378852
2-[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 22429464
2-[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]-N-propan-2-ylacetamide
CID 42810869
3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione
CID 46247353
1-[3-(4-methoxyphenyl)-2-oxopropyl]-3-(4-methylphenyl)quinazoline-2,4-dione
CID 165075305
2-[3-(4-chlorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 17027583
2-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-N-(2-methoxyethyl)acetamide
CID 27371130
7-chloro-3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;3-(2-fluorophenyl)-1-[(4-propanoylphenyl)methyl]quinazoline-2,4-dione;3-(4-hydroxyphenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;3-(4-methoxyphenyl)-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione;1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]-3-phenylquinazoline-2,4-dione
CID 163854866
2-[4-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763349
N-[2-[[1-[(3,4-dichlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3544064
3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
CID 50762535
3-[2-(4-hydroxyphenyl)ethyl]-1-[[4-[(E)-3-oxopent-1-enyl]phenyl]methyl]quinazoline-2,4-dione
CID 163967167

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide (CID 175872723) is N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide is COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(C=CC(=O)NO)cc3)c2=O)cc1.
What is the InChIKey of N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is RKNWMKJUIDEWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-33-20-13-11-19(12-14-20)28-24(30)21-4-2-3-5-22(21)27(25(28)31)16-18-8-6-17(7-9-18)10-15-23(29)26-32/h2-15,32H,16H2,1H3,(H,26,29).
What are the key properties of N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide?
N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 443.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[4-[[3-(4-methoxyphenyl)-2,4-dioxoquinazolin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 175872723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).