9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

C27H29NO4 — CID 126075177

IUPAC9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESC#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C27H29NO4/c1-4-9-17-15-18(16-23(31-6-3)27(17)32-14-5-2)24-25-19(10-7-12-21(25)29)28-20-11-8-13-22(30)26(20)24/h2,4,15-16,24,28H,1,6-14H2,3H3
InChIKeyWASKLMRKUIXIJL-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.53
Rot. Bonds7

About 9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 126075177) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
PubChem CID126075177
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESC#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C27H29NO4/c1-4-9-17-15-18(16-23(31-6-3)27(17)32-14-5-2)24-25-19(10-7-12-21(25)29)28-20-11-8-13-22(30)26(20)24/h2,4,15-16,24,28H,1,6-14H2,3H3
InChIKeyWASKLMRKUIXIJL-UHFFFAOYSA-N
XLogP4.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(3-ethoxy-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2920487
9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126081912
9-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126074596
9-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126070531
9-[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126082565
9-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126077467
2-[9-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 126075271
9-(3-bromo-4-ethoxy-5-methoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 19580070
[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-prop-2-enylphenyl] 4-chlorobenzenesulfonate
CID 126072515
9-(3,4-dimethoxy-5-prop-2-enylphenyl)-10-ethyl-3,4,5,6,7,9-hexahydro-2H-acridine-1,8-dione
CID 126090924
3-[9-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126074735
(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methanol
CID 126123356

Frequently Asked Questions

What is the IUPAC name of 9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The IUPAC name of 9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 126075177) is 9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.
What is the SMILES notation for 9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The canonical SMILES for 9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC.
What is the InChIKey of 9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The InChIKey is WASKLMRKUIXIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-4-9-17-15-18(16-23(31-6-3)27(17)32-14-5-2)24-25-19(10-7-12-21(25)29)28-20-11-8-13-22(30)26(20)24/h2,4,15-16,24,28H,1,6-14H2,3H3.
What are the key properties of 9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 431.53 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 126075177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).