ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

C26H25NO4 — CID 162515778

IUPACethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccc(Oc3ccccc3)cc2C(C)N1C(=O)c1ccccc1
InChIInChI=1S/C26H25NO4/c1-3-30-26(29)24-16-20-14-15-22(31-21-12-8-5-9-13-21)17-23(20)18(2)27(24)25(28)19-10-6-4-7-11-19/h4-15,17-18,24H,3,16H2,1-2H3
InChIKeyMOMMHGHIDGAFIG-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.17
Rot. Bonds5

About ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate

ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 162515778) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID162515778
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Nameethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2ccc(Oc3ccccc3)cc2C(C)N1C(=O)c1ccccc1
InChIInChI=1S/C26H25NO4/c1-3-30-26(29)24-16-20-14-15-22(31-21-12-8-5-9-13-21)17-23(20)18(2)27(24)25(28)19-10-6-4-7-11-19/h4-15,17-18,24H,3,16H2,1-2H3
InChIKeyMOMMHGHIDGAFIG-UHFFFAOYSA-N
XLogP5.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 2838010
ethyl (2S)-1-(2-oxo-2-phenylacetyl)-2,3-dihydroindole-2-carboxylate
CID 11727048
ethyl 1-oxo-1-(4-phenoxyphenyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[2,1-f]azaphosphinine-7-carboxylate
CID 142664694
ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808983
ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
CID 15304696
ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635
ethyl 4-oxo-1-phenyl-2,3-dihydropyridine-2-carboxylate
CID 58819942
ethyl 3-hydroxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate
CID 118951537
ethyl (4R)-3-[(2R,4R)-3-benzoyl-2-phenyl-1,3-thiazolidine-4-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 10575784
ethyl 2-(1-pyridin-3-ylethenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 163601257
ethyl 1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)pyrrolidine-2-carboxylate
CID 66396737

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 162515778) is ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1Cc2ccc(Oc3ccccc3)cc2C(C)N1C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is MOMMHGHIDGAFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-3-30-26(29)24-16-20-14-15-22(31-21-12-8-5-9-13-21)17-23(20)18(2)27(24)25(28)19-10-6-4-7-11-19/h4-15,17-18,24H,3,16H2,1-2H3.
What are the key properties of ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate?
ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 162515778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).