3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C25H21Cl2NO5 — CID 59478460

IUPAC3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N([C@H](CO)Cc2ccc(O)cc2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H21Cl2NO5/c26-15-7-10-20(21(27)12-15)23-22(25(32)33)18-3-1-2-4-19(18)24(31)28(23)16(13-29)11-14-5-8-17(30)9-6-14/h1-10,12,16,22-23,29-30H,11,13H2,(H,32,33)/t16-,22?,23?/m0/s1
InChIKeyDNCQFQUKCVKDTI-BPURVQTLSA-N
MW486.35 g/mol
LogP4.67
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 59478460) has the molecular formula C25H21Cl2NO5 and a molecular weight of 486.35 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID59478460
Molecular FormulaC25H21Cl2NO5
Molecular Weight486.35 g/mol
Exact Mass485.08
IUPAC Name3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N([C@H](CO)Cc2ccc(O)cc2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H21Cl2NO5/c26-15-7-10-20(21(27)12-15)23-22(25(32)33)18-3-1-2-4-19(18)24(31)28(23)16(13-29)11-14-5-8-17(30)9-6-14/h1-10,12,16,22-23,29-30H,11,13H2,(H,32,33)/t16-,22?,23?/m0/s1
InChIKeyDNCQFQUKCVKDTI-BPURVQTLSA-N
XLogP4.67
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 59478460) is 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N([C@H](CO)Cc2ccc(O)cc2)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is DNCQFQUKCVKDTI-BPURVQTLSA-N. The full InChI is InChI=1S/C25H21Cl2NO5/c26-15-7-10-20(21(27)12-15)23-22(25(32)33)18-3-1-2-4-19(18)24(31)28(23)16(13-29)11-14-5-8-17(30)9-6-14/h1-10,12,16,22-23,29-30H,11,13H2,(H,32,33)/t16-,22?,23?/m0/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 486.35 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 59478460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).