(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate

C17H12ClNO4 — CID 90051507

IUPAC(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(O)c2c(=O)c3cccc(Cl)c3[nH]c2c1
InChIInChI=1S/C17H12ClNO4/c1-8(2)17(22)23-9-6-12-14(13(20)7-9)16(21)10-4-3-5-11(18)15(10)19-12/h3-7,20H,1H2,2H3,(H,19,21)
InChIKeyZBBUHJSSIMMVQX-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.52
Rot. Bonds2

About (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate

(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate (PubChem CID 90051507) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate
PubChem CID90051507
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc(O)c2c(=O)c3cccc(Cl)c3[nH]c2c1
InChIInChI=1S/C17H12ClNO4/c1-8(2)17(22)23-9-6-12-14(13(20)7-9)16(21)10-4-3-5-11(18)15(10)19-12/h3-7,20H,1H2,2H3,(H,19,21)
InChIKeyZBBUHJSSIMMVQX-UHFFFAOYSA-N
XLogP3.52
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl)butyl 2,2-dimethylpropanoate
CID 118188367
4-(1-hydroxy-5-methyl-9-oxo-10H-acridin-3-yl)butyl 2-methylprop-2-enoate
CID 118188364
1-(2,7-dichloro-1H-indol-3-yl)ethanone
CID 82269325
(5,7-dihydroxynaphthalen-1-yl) 2-methylprop-2-enoate;bis(yttrium)
CID 59524605
4-chloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione;4,11-dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
CID 162179481
(4-acetamido-3-hydroxyphenyl) 2-methylprop-2-enoate
CID 174819780
2-chloro-4-hydroxy-1-methyl-10H-acridin-9-one
CID 154130044
(4-chloronaphthalen-1-yl) 2-methylprop-2-enoate
CID 13195611
5-chloro-9-oxo-10H-acridine-4-carboxylic acid
CID 620439
[4-[3-[4-(2-methylprop-2-enoyloxy)phenoxy]phenoxy]phenyl] 2-methylprop-2-enoate
CID 59739254
(2-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406654
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate?
The IUPAC name of (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate (CID 90051507) is (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate?
The canonical SMILES for (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(O)c2c(=O)c3cccc(Cl)c3[nH]c2c1.
What is the InChIKey of (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate?
The InChIKey is ZBBUHJSSIMMVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4/c1-8(2)17(22)23-9-6-12-14(13(20)7-9)16(21)10-4-3-5-11(18)15(10)19-12/h3-7,20H,1H2,2H3,(H,19,21).
What are the key properties of (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate?
(5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate has a molecular weight of 329.74 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-hydroxy-9-oxo-10H-acridin-3-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 90051507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).