2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid

C28H20Cl2N2O7 — CID 20790036

IUPAC2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(c1ccc(-c2ccc(Cl)cc2)cc1)C1CCC(CN2C(=O)c3cc(Cl)c([N+](=O)[O-])cc3C2=O)C1C(=O)O
InChIInChI=1S/C28H20Cl2N2O7/c29-18-8-5-15(6-9-18)14-1-3-16(4-2-14)25(33)19-10-7-17(24(19)28(36)37)13-31-26(34)20-11-22(30)23(32(38)39)12-21(20)27(31)35/h1-6,8-9,11-12,17,19,24H,7,10,13H2,(H,36,37)
InChIKeyPQUIYCYNPVQQHN-UHFFFAOYSA-N
MW567.38 g/mol
LogP5.77
Rot. Bonds7

About 2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid

2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 20790036) has the molecular formula C28H20Cl2N2O7 and a molecular weight of 567.38 g/mol. Its IUPAC name is 2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
PubChem CID20790036
Molecular FormulaC28H20Cl2N2O7
Molecular Weight567.38 g/mol
Exact Mass566.06
IUPAC Name2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
SMILESO=C(c1ccc(-c2ccc(Cl)cc2)cc1)C1CCC(CN2C(=O)c3cc(Cl)c([N+](=O)[O-])cc3C2=O)C1C(=O)O
InChIInChI=1S/C28H20Cl2N2O7/c29-18-8-5-15(6-9-18)14-1-3-16(4-2-14)25(33)19-10-7-17(24(19)28(36)37)13-31-26(34)20-11-22(30)23(32(38)39)12-21(20)27(31)35/h1-6,8-9,11-12,17,19,24H,7,10,13H2,(H,36,37)
InChIKeyPQUIYCYNPVQQHN-UHFFFAOYSA-N
XLogP5.77
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.38
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 22472871
2-[4-(4-chlorophenyl)benzoyl]-5-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 10389958
(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(4-hydroxy-2-oxo-1,3-thiazol-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 91186116
(1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 171357322
N-(4-chloro-3-nitrophenyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexane-1-carboxamide
CID 108799761
3-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 57168194
4-[4-(4-bromophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;bis((1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid);(1S,2S,5R)-2-[4-(4-chlorophenyl)benzoyl]-5-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-[3-(diethylcarbamoyl)phenyl]ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)ethyl]-4-oxobutanoic acid;4-[4-(4-chlorophenyl)phenyl]-2-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
CID 158564125
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 1338612
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
[(1R,4S)-3-(4-fluoro-3-nitrobenzoyl)-2-bicyclo[2.2.1]heptanyl]-(4-fluoro-3-nitrophenyl)methanone
CID 10646275
2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23800567
[4-(4-chlorophenyl)phenyl]-cyclopropylmethanone
CID 39358836

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid (CID 20790036) is 2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid is O=C(c1ccc(-c2ccc(Cl)cc2)cc1)C1CCC(CN2C(=O)c3cc(Cl)c([N+](=O)[O-])cc3C2=O)C1C(=O)O.
What is the InChIKey of 2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid?
The InChIKey is PQUIYCYNPVQQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N2O7/c29-18-8-5-15(6-9-18)14-1-3-16(4-2-14)25(33)19-10-7-17(24(19)28(36)37)13-31-26(34)20-11-22(30)23(32(38)39)12-21(20)27(31)35/h1-6,8-9,11-12,17,19,24H,7,10,13H2,(H,36,37).
What are the key properties of 2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid?
2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 567.38 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 20790036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).