2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

C26H22ClN3O4 — CID 175872732

IUPAC2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESC=C(C(=O)NO)c1ccc(Cn2c(=O)n(CCc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C26H22ClN3O4/c1-17(24(31)28-34)20-10-6-19(7-11-20)16-30-23-5-3-2-4-22(23)25(32)29(26(30)33)15-14-18-8-12-21(27)13-9-18/h2-13,34H,1,14-16H2,(H,28,31)
InChIKeyCOYQJPOTUQOPRH-UHFFFAOYSA-N
MW475.93 g/mol
LogP3.63
Rot. Bonds7

About 2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide

2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 175872732) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is 2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID175872732
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESC=C(C(=O)NO)c1ccc(Cn2c(=O)n(CCc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C26H22ClN3O4/c1-17(24(31)28-34)20-10-6-19(7-11-20)16-30-23-5-3-2-4-22(23)25(32)29(26(30)33)15-14-18-8-12-21(27)13-9-18/h2-13,34H,1,14-16H2,(H,28,31)
InChIKeyCOYQJPOTUQOPRH-UHFFFAOYSA-N
XLogP3.63
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 138377601
1,3-bis[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 1241199
4-[[3-[2-(3,4-dihydroxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151448807
4-[[3-[2-(3-chloro-4-methoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151340752
[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] acetate
CID 150377119
4-[[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 22429968
4-[[6-fluoro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-hydroxybenzamide
CID 151543423
1-[[4-(2-hydroxyacetyl)phenyl]methyl]-3-[2-(2-hydroxyphenyl)ethyl]quinazoline-2,4-dione
CID 163554761
4-[[7-chloro-2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]-N-phenylmethoxybenzamide
CID 153408409
[[4-[[2,4-dioxo-3-(2-phenylethyl)quinazolin-1-yl]methyl]benzoyl]amino] 2-amino-3-methylbutanoate
CID 154629217
N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
CID 46247371
1-benzyl-3-(2-hydroxyethyl)quinazoline-2,4-dione
CID 53370489

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 175872732) is 2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is C=C(C(=O)NO)c1ccc(Cn2c(=O)n(CCc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is COYQJPOTUQOPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-17(24(31)28-34)20-10-6-19(7-11-20)16-30-23-5-3-2-4-22(23)25(32)29(26(30)33)15-14-18-8-12-21(27)13-9-18/h2-13,34H,1,14-16H2,(H,28,31).
What are the key properties of 2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide?
2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 475.93 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2-(4-chlorophenyl)ethyl]-2,4-dioxoquinazolin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 175872732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).