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

C29H33NO6 — CID 2174253

IUPAC2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
SMILESC#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C29H33NO6/c1-7-10-36-22-9-8-17(11-23(22)35-6)25-26-18(12-28(2,3)14-20(26)31)30(16-24(33)34)19-13-29(4,5)15-21(32)27(19)25/h1,8-9,11,25H,10,12-16H2,2-6H3,(H,33,34)
InChIKeyYSYWCYOLDGFFCB-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.48
Rot. Bonds6

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

2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (PubChem CID 2174253) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
PubChem CID2174253
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
SMILESC#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIInChI=1S/C29H33NO6/c1-7-10-36-22-9-8-17(11-23(22)35-6)25-26-18(12-28(2,3)14-20(26)31)30(16-24(33)34)19-13-29(4,5)15-21(32)27(19)25/h1,8-9,11,25H,10,12-16H2,2-6H3,(H,33,34)
InChIKeyYSYWCYOLDGFFCB-UHFFFAOYSA-N
XLogP4.48
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
The IUPAC name of 2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid (CID 2174253) is 2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid.
What is the SMILES notation for 2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
The canonical SMILES for 2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC.
What is the InChIKey of 2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
The InChIKey is YSYWCYOLDGFFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-7-10-36-22-9-8-17(11-23(22)35-6)25-26-18(12-28(2,3)14-20(26)31)30(16-24(33)34)19-13-29(4,5)15-21(32)27(19)25/h1,8-9,11,25H,10,12-16H2,2-6H3,(H,33,34).
What are the key properties of 2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid?
2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid has a molecular weight of 491.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(3-methoxy-4-prop-2-ynoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid is sourced from PubChem (CID 2174253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).