ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate

C22H25NO4 — CID 23525929

IUPACethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate
SMILESCCOC(=O)C(C)(C)N1CCc2cc(OCc3ccccc3)ccc2C1=O
InChIInChI=1S/C22H25NO4/c1-4-26-21(25)22(2,3)23-13-12-17-14-18(10-11-19(17)20(23)24)27-15-16-8-6-5-7-9-16/h5-11,14H,4,12-13,15H2,1-3H3
InChIKeyRALNDMJUJDNAGX-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.61
Rot. Bonds6

About ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate

ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate (PubChem CID 23525929) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate
PubChem CID23525929
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nameethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate
SMILESCCOC(=O)C(C)(C)N1CCc2cc(OCc3ccccc3)ccc2C1=O
InChIInChI=1S/C22H25NO4/c1-4-26-21(25)22(2,3)23-13-12-17-14-18(10-11-19(17)20(23)24)27-15-16-8-6-5-7-9-16/h5-11,14H,4,12-13,15H2,1-3H3
InChIKeyRALNDMJUJDNAGX-UHFFFAOYSA-N
XLogP3.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2Z)-2-ethoxy-2-(5-phenylmethoxy-2,3-dihydroinden-1-ylidene)acetic acid
CID 68909509
1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizine-2,4-dione
CID 122641936
ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 69037826
N-[1-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propan-2-yl]acetamide
CID 57280943
ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
CID 69035867
2-methoxy-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-one
CID 122641879
4-methyl-7-phenylmethoxy-1,2-dihydronaphthalene
CID 23121671
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 1-methyl-7-phenylmethoxy-3,4-dihydronaphthalene-2-carboxylate
CID 163766107
(2S)-2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
CID 69038301
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
2-tert-butyl-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 90292174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate (CID 23525929) is ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate is CCOC(=O)C(C)(C)N1CCc2cc(OCc3ccccc3)ccc2C1=O.
What is the InChIKey of ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate?
The InChIKey is RALNDMJUJDNAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-4-26-21(25)22(2,3)23-13-12-17-14-18(10-11-19(17)20(23)24)27-15-16-8-6-5-7-9-16/h5-11,14H,4,12-13,15H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate?
ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate has a molecular weight of 367.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)propanoate is sourced from PubChem (CID 23525929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).