phenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate

C30H29NO6 — CID 4313702

IUPACphenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate
SMILESCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)OCC(=O)c3ccccc3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C30H29NO6/c1-36-21-15-13-20(14-16-21)28-29-22(9-5-11-24(29)32)31(23-10-6-12-25(33)30(23)28)17-27(35)37-18-26(34)19-7-3-2-4-8-19/h2-4,7-8,13-16,28H,5-6,9-12,17-18H2,1H3
InChIKeyKMQNQHYMDPCWTC-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.53
Rot. Bonds7

About phenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate

phenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate (PubChem CID 4313702) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is phenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate.

Molecular Properties

Compound Namephenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate
PubChem CID4313702
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Namephenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate
SMILESCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)OCC(=O)c3ccccc3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C30H29NO6/c1-36-21-15-13-20(14-16-21)28-29-22(9-5-11-24(29)32)31(23-10-6-12-25(33)30(23)28)17-27(35)37-18-26(34)19-7-3-2-4-8-19/h2-4,7-8,13-16,28H,5-6,9-12,17-18H2,1H3
InChIKeyKMQNQHYMDPCWTC-UHFFFAOYSA-N
XLogP4.53
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate?
The IUPAC name of phenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate (CID 4313702) is phenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate.
What is the SMILES notation for phenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate?
The canonical SMILES for phenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate is COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)OCC(=O)c3ccccc3)C3=C2C(=O)CCC3)cc1.
What is the InChIKey of phenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate?
The InChIKey is KMQNQHYMDPCWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6/c1-36-21-15-13-20(14-16-21)28-29-22(9-5-11-24(29)32)31(23-10-6-12-25(33)30(23)28)17-27(35)37-18-26(34)19-7-3-2-4-8-19/h2-4,7-8,13-16,28H,5-6,9-12,17-18H2,1H3.
What are the key properties of phenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate?
phenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate has a molecular weight of 499.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-[9-(4-methoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetate is sourced from PubChem (CID 4313702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).