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

C31H28ClNO4 — CID 71745863

IUPAC(3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(OCC2c3ccc(OCc4ccccc4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C31H28ClNO4/c1-35-26-10-12-27(13-11-26)37-21-30-29-15-14-28(36-20-22-6-3-2-4-7-22)19-23(29)16-17-33(30)31(34)24-8-5-9-25(32)18-24/h2-15,18-19,30H,16-17,20-21H2,1H3
InChIKeyIEEYNMCLFRUVOW-UHFFFAOYSA-N
MW514.02 g/mol
LogP6.75
Rot. Bonds8

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

(3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 71745863) has the molecular formula C31H28ClNO4 and a molecular weight of 514.02 g/mol. Its IUPAC name is (3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID71745863
Molecular FormulaC31H28ClNO4
Molecular Weight514.02 g/mol
Exact Mass513.17
IUPAC Name(3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(OCC2c3ccc(OCc4ccccc4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C31H28ClNO4/c1-35-26-10-12-27(13-11-26)37-21-30-29-15-14-28(36-20-22-6-3-2-4-7-22)19-23(29)16-17-33(30)31(34)24-8-5-9-25(32)18-24/h2-15,18-19,30H,16-17,20-21H2,1H3
InChIKeyIEEYNMCLFRUVOW-UHFFFAOYSA-N
XLogP6.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 71745863) is (3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(OCC2c3ccc(OCc4ccccc4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of (3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is IEEYNMCLFRUVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClNO4/c1-35-26-10-12-27(13-11-26)37-21-30-29-15-14-28(36-20-22-6-3-2-4-7-22)19-23(29)16-17-33(30)31(34)24-8-5-9-25(32)18-24/h2-15,18-19,30H,16-17,20-21H2,1H3.
What are the key properties of (3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 514.02 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[1-[(4-methoxyphenoxy)methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 71745863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).