(3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

C24H21NO4 — CID 44591613

IUPAC(3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H21NO4/c1-2-25-22(21(24(27)28)19-10-6-7-11-20(19)23(25)26)16-12-14-18(15-13-16)29-17-8-4-3-5-9-17/h3-15,21-22H,2H2,1H3,(H,27,28)/t21-,22+/m1/s1
InChIKeyKDLAPHSXRALIBY-YADHBBJMSA-N
MW387.44 g/mol
LogP4.86
Rot. Bonds5

About (3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 44591613) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID44591613
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name(3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H21NO4/c1-2-25-22(21(24(27)28)19-10-6-7-11-20(19)23(25)26)16-12-14-18(15-13-16)29-17-8-4-3-5-9-17/h3-15,21-22H,2H2,1H3,(H,27,28)/t21-,22+/m1/s1
InChIKeyKDLAPHSXRALIBY-YADHBBJMSA-N
XLogP4.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid (CID 44591613) is (3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is CCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is KDLAPHSXRALIBY-YADHBBJMSA-N. The full InChI is InChI=1S/C24H21NO4/c1-2-25-22(21(24(27)28)19-10-6-7-11-20(19)23(25)26)16-12-14-18(15-13-16)29-17-8-4-3-5-9-17/h3-15,21-22H,2H2,1H3,(H,27,28)/t21-,22+/m1/s1.
What are the key properties of (3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 387.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-ethyl-1-oxo-3-(4-phenoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 44591613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).