ethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate

C36H43NO7 — CID 68933525

IUPACethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2ccc3c(c2)C(C)(C)CCN3CCOc2ccc(CC(OCC)C(=O)OCC)cc2)cc1
InChIInChI=1S/C36H43NO7/c1-6-41-32(35(40)43-8-3)23-25-9-16-29(17-10-25)44-22-21-37-20-19-36(4,5)30-24-28(15-18-31(30)37)33(38)26-11-13-27(14-12-26)34(39)42-7-2/h9-18,24,32H,6-8,19-23H2,1-5H3
InChIKeyIFILNPPFSAYPEF-UHFFFAOYSA-N
MW601.74 g/mol
LogP6.17
Rot. Bonds14

About ethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate

ethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate (PubChem CID 68933525) has the molecular formula C36H43NO7 and a molecular weight of 601.74 g/mol. Its IUPAC name is ethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate
PubChem CID68933525
Molecular FormulaC36H43NO7
Molecular Weight601.74 g/mol
Exact Mass601.30
IUPAC Nameethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2ccc3c(c2)C(C)(C)CCN3CCOc2ccc(CC(OCC)C(=O)OCC)cc2)cc1
InChIInChI=1S/C36H43NO7/c1-6-41-32(35(40)43-8-3)23-25-9-16-29(17-10-25)44-22-21-37-20-19-36(4,5)30-24-28(15-18-31(30)37)33(38)26-11-13-27(14-12-26)34(39)42-7-2/h9-18,24,32H,6-8,19-23H2,1-5H3
InChIKeyIFILNPPFSAYPEF-UHFFFAOYSA-N
XLogP6.17
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate?
The IUPAC name of ethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate (CID 68933525) is ethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate.
What is the SMILES notation for ethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate?
The canonical SMILES for ethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate is CCOC(=O)c1ccc(C(=O)c2ccc3c(c2)C(C)(C)CCN3CCOc2ccc(CC(OCC)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate?
The InChIKey is IFILNPPFSAYPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO7/c1-6-41-32(35(40)43-8-3)23-25-9-16-29(17-10-25)44-22-21-37-20-19-36(4,5)30-24-28(15-18-31(30)37)33(38)26-11-13-27(14-12-26)34(39)42-7-2/h9-18,24,32H,6-8,19-23H2,1-5H3.
What are the key properties of ethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate?
ethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate has a molecular weight of 601.74 g/mol, XLogP of 6.17, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[2-[4-(2,3-diethoxy-3-oxopropyl)phenoxy]ethyl]-4,4-dimethyl-2,3-dihydroquinoline-6-carbonyl]benzoate is sourced from PubChem (CID 68933525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).