1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate

C22H25ClN2O5 — CID 175605047

IUPAC1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate
SMILESCCCCCC(=O)OC.COc1cccc2c(=O)c3c(Cl)ccc(C(N)=O)c3[nH]c12
InChIInChI=1S/C15H11ClN2O3.C7H14O2/c1-21-10-4-2-3-7-12(10)18-13-8(15(17)20)5-6-9(16)11(13)14(7)19;1-3-4-5-6-7(8)9-2/h2-6H,1H3,(H2,17,20)(H,18,19);3-6H2,1-2H3
InChIKeyWTAMOHOMLCCOBF-UHFFFAOYSA-N
MW432.90 g/mol
LogP4.18
Rot. Bonds6

About 1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate

1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate (PubChem CID 175605047) has the molecular formula C22H25ClN2O5 and a molecular weight of 432.90 g/mol. Its IUPAC name is 1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate.

Molecular Properties

Compound Name1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate
PubChem CID175605047
Molecular FormulaC22H25ClN2O5
Molecular Weight432.90 g/mol
Exact Mass432.15
IUPAC Name1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate
SMILESCCCCCC(=O)OC.COc1cccc2c(=O)c3c(Cl)ccc(C(N)=O)c3[nH]c12
InChIInChI=1S/C15H11ClN2O3.C7H14O2/c1-21-10-4-2-3-7-12(10)18-13-8(15(17)20)5-6-9(16)11(13)14(7)19;1-3-4-5-6-7(8)9-2/h2-6H,1H3,(H2,17,20)(H,18,19);3-6H2,1-2H3
InChIKeyWTAMOHOMLCCOBF-UHFFFAOYSA-N
XLogP4.18
TPSA111.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(1-chloro-5-methoxy-9-oxo-10H-acridine-4-carbonyl)amino]hexanoate
CID 175384871
7-[(1-chloro-5-methoxy-9-oxo-10H-acridine-4-carbonyl)amino]heptanoic acid
CID 175384877
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-methoxyphenyl) octanoate
CID 68908014
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
5-chloro-8-methoxy-9H-carbazole-1-carboxylic acid
CID 21399949
(2-acetyl-6-methoxyphenyl) hexanoate
CID 175201199
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate?
The IUPAC name of 1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate (CID 175605047) is 1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate.
What is the SMILES notation for 1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate?
The canonical SMILES for 1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate is CCCCCC(=O)OC.COc1cccc2c(=O)c3c(Cl)ccc(C(N)=O)c3[nH]c12.
What is the InChIKey of 1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate?
The InChIKey is WTAMOHOMLCCOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3.C7H14O2/c1-21-10-4-2-3-7-12(10)18-13-8(15(17)20)5-6-9(16)11(13)14(7)19;1-3-4-5-6-7(8)9-2/h2-6H,1H3,(H2,17,20)(H,18,19);3-6H2,1-2H3.
What are the key properties of 1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate?
1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate has a molecular weight of 432.90 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methoxy-9-oxo-10H-acridine-4-carboxamide;methyl hexanoate is sourced from PubChem (CID 175605047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).