2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

C25H24ClNO6 — CID 2187831

IUPAC2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
SMILESC#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C25H24ClNO6/c1-3-10-33-25-15(26)11-14(12-20(25)32-2)22-23-16(6-4-8-18(23)28)27(13-21(30)31)17-7-5-9-19(29)24(17)22/h1,11-12,22H,4-10,13H2,2H3,(H,30,31)
InChIKeyJLHWYEMBENWWKT-UHFFFAOYSA-N
MW469.92 g/mol
LogP3.86
Rot. Bonds6

About 2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid

2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (PubChem CID 2187831) has the molecular formula C25H24ClNO6 and a molecular weight of 469.92 g/mol. Its IUPAC name is 2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
PubChem CID2187831
Molecular FormulaC25H24ClNO6
Molecular Weight469.92 g/mol
Exact Mass469.13
IUPAC Name2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
SMILESC#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C25H24ClNO6/c1-3-10-33-25-15(26)11-14(12-20(25)32-2)22-23-16(6-4-8-18(23)28)27(13-21(30)31)17-7-5-9-19(29)24(17)22/h1,11-12,22H,4-10,13H2,2H3,(H,30,31)
InChIKeyJLHWYEMBENWWKT-UHFFFAOYSA-N
XLogP3.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The IUPAC name of 2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid (CID 2187831) is 2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid.
What is the SMILES notation for 2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The canonical SMILES for 2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OC.
What is the InChIKey of 2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
The InChIKey is JLHWYEMBENWWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO6/c1-3-10-33-25-15(26)11-14(12-20(25)32-2)22-23-16(6-4-8-18(23)28)27(13-21(30)31)17-7-5-9-19(29)24(17)22/h1,11-12,22H,4-10,13H2,2H3,(H,30,31).
What are the key properties of 2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid?
2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 469.92 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 2187831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).