[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone

C31H29NO4 — CID 71745862

IUPAC[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESCOc1ccc(OCC2c3ccc(OCc4ccccc4)cc3CCN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H29NO4/c1-34-26-12-14-27(15-13-26)36-22-30-29-17-16-28(35-21-23-8-4-2-5-9-23)20-25(29)18-19-32(30)31(33)24-10-6-3-7-11-24/h2-17,20,30H,18-19,21-22H2,1H3
InChIKeyLRQLBTIUAIGBJT-UHFFFAOYSA-N
MW479.58 g/mol
LogP6.09
Rot. Bonds8

About [1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone

[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (PubChem CID 71745862) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is [1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
PubChem CID71745862
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Name[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
SMILESCOc1ccc(OCC2c3ccc(OCc4ccccc4)cc3CCN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H29NO4/c1-34-26-12-14-27(15-13-26)36-22-30-29-17-16-28(35-21-23-8-4-2-5-9-23)20-25(29)18-19-32(30)31(33)24-10-6-3-7-11-24/h2-17,20,30H,18-19,21-22H2,1H3
InChIKeyLRQLBTIUAIGBJT-UHFFFAOYSA-N
XLogP6.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The IUPAC name of [1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone (CID 71745862) is [1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone.
What is the SMILES notation for [1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The canonical SMILES for [1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is COc1ccc(OCC2c3ccc(OCc4ccccc4)cc3CCN2C(=O)c2ccccc2)cc1.
What is the InChIKey of [1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
The InChIKey is LRQLBTIUAIGBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO4/c1-34-26-12-14-27(15-13-26)36-22-30-29-17-16-28(35-21-23-8-4-2-5-9-23)20-25(29)18-19-32(30)31(33)24-10-6-3-7-11-24/h2-17,20,30H,18-19,21-22H2,1H3.
What are the key properties of [1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone?
[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone has a molecular weight of 479.58 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone is sourced from PubChem (CID 71745862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).