4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid

C31H21NO9 — CID 14100516

IUPAC4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid
SMILESO=C(O)c1ccc([C@H](ON2C(=O)c3ccccc3C2=O)C(=O)OC(c2ccccc2)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C31H21NO9/c33-27-21-13-7-8-14-22(21)28(34)32(27)41-26(20-15-16-23(29(35)36)24(17-20)30(37)38)31(39)40-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,25-26H,(H,35,36)(H,37,38)/t26-/m0/s1
InChIKeyWQHYKPADFXXAFS-SANMLTNESA-N
MW551.51 g/mol
LogP4.68
Rot. Bonds9

About 4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid

4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid (PubChem CID 14100516) has the molecular formula C31H21NO9 and a molecular weight of 551.51 g/mol. Its IUPAC name is 4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid.

Molecular Properties

Compound Name4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid
PubChem CID14100516
Molecular FormulaC31H21NO9
Molecular Weight551.51 g/mol
Exact Mass551.12
IUPAC Name4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid
SMILESO=C(O)c1ccc([C@H](ON2C(=O)c3ccccc3C2=O)C(=O)OC(c2ccccc2)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C31H21NO9/c33-27-21-13-7-8-14-22(21)28(34)32(27)41-26(20-15-16-23(29(35)36)24(17-20)30(37)38)31(39)40-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,25-26H,(H,35,36)(H,37,38)/t26-/m0/s1
InChIKeyWQHYKPADFXXAFS-SANMLTNESA-N
XLogP4.68
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate
CID 135056243
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
benzhydryl 2,2-dihydroxyacetate
CID 11076121
4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
CID 19890142
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
benzhydryl 2,2-dichloroacetate
CID 102144827
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
[(1R)-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926307
anthracene-9,10-dione;phthalic acid
CID 158904853
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122
[(1,3-dioxoisoindol-2-yl)-phenylmethyl] acetate
CID 10946346

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid?
The IUPAC name of 4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid (CID 14100516) is 4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid.
What is the SMILES notation for 4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid?
The canonical SMILES for 4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid is O=C(O)c1ccc([C@H](ON2C(=O)c3ccccc3C2=O)C(=O)OC(c2ccccc2)c2ccccc2)cc1C(=O)O.
What is the InChIKey of 4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid?
The InChIKey is WQHYKPADFXXAFS-SANMLTNESA-N. The full InChI is InChI=1S/C31H21NO9/c33-27-21-13-7-8-14-22(21)28(34)32(27)41-26(20-15-16-23(29(35)36)24(17-20)30(37)38)31(39)40-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,25-26H,(H,35,36)(H,37,38)/t26-/m0/s1.
What are the key properties of 4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid?
4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid has a molecular weight of 551.51 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-benzhydryloxy-1-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl]phthalic acid is sourced from PubChem (CID 14100516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).