ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate

C32H28NO5P — CID 170944196

IUPACethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(P(=O)(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C32H28NO5P/c1-4-38-32(34)30-29(22-10-6-5-7-11-22)27-12-8-9-13-28(27)31(33-30)39(35,25-18-14-23(36-2)15-19-25)26-20-16-24(37-3)17-21-26/h5-21H,4H2,1-3H3
InChIKeyNDZNYEDLIIHVDH-UHFFFAOYSA-N
MW537.55 g/mol
LogP5.74
Rot. Bonds8

About ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate

ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate (PubChem CID 170944196) has the molecular formula C32H28NO5P and a molecular weight of 537.55 g/mol. Its IUPAC name is ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate
PubChem CID170944196
Molecular FormulaC32H28NO5P
Molecular Weight537.55 g/mol
Exact Mass537.17
IUPAC Nameethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate
SMILESCCOC(=O)c1nc(P(=O)(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C32H28NO5P/c1-4-38-32(34)30-29(22-10-6-5-7-11-22)27-12-8-9-13-28(27)31(33-30)39(35,25-18-14-23(36-2)15-19-25)26-20-16-24(37-3)17-21-26/h5-21H,4H2,1-3H3
InChIKeyNDZNYEDLIIHVDH-UHFFFAOYSA-N
XLogP5.74
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-methoxyphenyl)isoquinoline-1-carboxylate
CID 138972364
ethyl 5-diphenylphosphoryl-4-(2-phenylnaphthalen-1-yl)-1H-pyrazole-3-carboxylate
CID 175394870
ethyl 1-[2-(diethylamino)-1,1-difluoro-2-oxoethyl]-4-phenylisoquinoline-3-carboxylate
CID 141474129
ethyl 3-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxylate
CID 132502510
ethyl 2-[2-(4-methoxyphenyl)-4-methyl-1,3-oxazol-5-yl]-5-phenyl-1,3-oxazole-4-carboxylate
CID 134997790
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
methyl 1-tert-butyl-4-phenylisoquinoline-3-carboxylate
CID 132849269
ethyl 2-(4-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445125
ethyl 3-(4-methoxyphenyl)-4-oxo-5-phenyl-1H-pyridazine-6-carboxylate
CID 132961390
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733

Frequently Asked Questions

What is the IUPAC name of ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate (CID 170944196) is ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate is CCOC(=O)c1nc(P(=O)(c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate?
The InChIKey is NDZNYEDLIIHVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28NO5P/c1-4-38-32(34)30-29(22-10-6-5-7-11-22)27-12-8-9-13-28(27)31(33-30)39(35,25-18-14-23(36-2)15-19-25)26-20-16-24(37-3)17-21-26/h5-21H,4H2,1-3H3.
What are the key properties of ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate?
ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate has a molecular weight of 537.55 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-bis(4-methoxyphenyl)phosphoryl-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 170944196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).