ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate

C20H23NO3 — CID 162385739

IUPACethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate
SMILESCC.COC(=O)C1Cc2ccc(Oc3ccccc3)cc2C(C)=N1
InChIInChI=1S/C18H17NO3.C2H6/c1-12-16-11-15(22-14-6-4-3-5-7-14)9-8-13(16)10-17(19-12)18(20)21-2;1-2/h3-9,11,17H,10H2,1-2H3;1-2H3
InChIKeyRUVUWLGTRCAKRE-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.41
Rot. Bonds3

About ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate

ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate (PubChem CID 162385739) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate
PubChem CID162385739
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Nameethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate
SMILESCC.COC(=O)C1Cc2ccc(Oc3ccccc3)cc2C(C)=N1
InChIInChI=1S/C18H17NO3.C2H6/c1-12-16-11-15(22-14-6-4-3-5-7-14)9-8-13(16)10-17(19-12)18(20)21-2;1-2/h3-9,11,17H,10H2,1-2H3;1-2H3
InChIKeyRUVUWLGTRCAKRE-UHFFFAOYSA-N
XLogP4.41
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylic acid
CID 175370851
dimethyl 6-[[6,7-bis(methoxycarbonyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
CID 177312136
ethane;methyl 3-methoxy-3-(3-phenoxyphenyl)cyclobutane-1-carboxylate
CID 145039195
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
7-phenoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22639021
ethyl 2-benzoyl-1-methyl-7-phenoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 162515778
methyl (4-phenoxyphenyl) carbonate
CID 19704468
2-methoxycarbonyl-4-phenoxybenzoic acid
CID 142601044
3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62730603
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
2-methyl-6-phenoxy-3,4-dihydro-1H-isoquinoline
CID 166626286

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate?
The IUPAC name of ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate (CID 162385739) is ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate.
What is the SMILES notation for ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate?
The canonical SMILES for ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate is CC.COC(=O)C1Cc2ccc(Oc3ccccc3)cc2C(C)=N1.
What is the InChIKey of ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate?
The InChIKey is RUVUWLGTRCAKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C2H6/c1-12-16-11-15(22-14-6-4-3-5-7-14)9-8-13(16)10-17(19-12)18(20)21-2;1-2/h3-9,11,17H,10H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate?
ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-methyl-7-phenoxy-3,4-dihydroisoquinoline-3-carboxylate is sourced from PubChem (CID 162385739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).