ethyl 7-phenylmethoxyisoquinoline-1-carboxylate

C19H17NO3 — CID 134913715

IUPACethyl 7-phenylmethoxyisoquinoline-1-carboxylate
SMILESCCOC(=O)c1nccc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C19H17NO3/c1-2-22-19(21)18-17-12-16(9-8-15(17)10-11-20-18)23-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyDRKGGYQDHKDILY-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.99
Rot. Bonds5

About ethyl 7-phenylmethoxyisoquinoline-1-carboxylate

ethyl 7-phenylmethoxyisoquinoline-1-carboxylate (PubChem CID 134913715) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 7-phenylmethoxyisoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-phenylmethoxyisoquinoline-1-carboxylate
PubChem CID134913715
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Nameethyl 7-phenylmethoxyisoquinoline-1-carboxylate
SMILESCCOC(=O)c1nccc2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C19H17NO3/c1-2-22-19(21)18-17-12-16(9-8-15(17)10-11-20-18)23-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyDRKGGYQDHKDILY-UHFFFAOYSA-N
XLogP3.99
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-phenylmethoxyisoquinoline-1-carboxylate?
The IUPAC name of ethyl 7-phenylmethoxyisoquinoline-1-carboxylate (CID 134913715) is ethyl 7-phenylmethoxyisoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 7-phenylmethoxyisoquinoline-1-carboxylate?
The canonical SMILES for ethyl 7-phenylmethoxyisoquinoline-1-carboxylate is CCOC(=O)c1nccc2ccc(OCc3ccccc3)cc12.
What is the InChIKey of ethyl 7-phenylmethoxyisoquinoline-1-carboxylate?
The InChIKey is DRKGGYQDHKDILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-2-22-19(21)18-17-12-16(9-8-15(17)10-11-20-18)23-13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 7-phenylmethoxyisoquinoline-1-carboxylate?
ethyl 7-phenylmethoxyisoquinoline-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-phenylmethoxyisoquinoline-1-carboxylate is sourced from PubChem (CID 134913715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).