carbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione

C28H24ClNO6 — CID 70150023

IUPACcarbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione
SMILESC[C@@H]1[C@H](C(=O)c2ccc(-c3cccc(Cl)c3)cc2)CC[C@@H]1N1C(=O)c2ccccc2C1=O.O=C(O)O
InChIInChI=1S/C27H22ClNO3.CH2O3/c1-16-21(13-14-24(16)29-26(31)22-7-2-3-8-23(22)27(29)32)25(30)18-11-9-17(10-12-18)19-5-4-6-20(28)15-19;2-1(3)4/h2-12,15-16,21,24H,13-14H2,1H3;(H2,2,3,4)/t16-,21-,24+;/m1./s1
InChIKeyOOMYIIORQNJOCQ-PTMFYGODSA-N
MW505.95 g/mol
LogP6.12
Rot. Bonds4

About carbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione

carbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione (PubChem CID 70150023) has the molecular formula C28H24ClNO6 and a molecular weight of 505.95 g/mol. Its IUPAC name is carbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione.

Molecular Properties

Compound Namecarbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione
PubChem CID70150023
Molecular FormulaC28H24ClNO6
Molecular Weight505.95 g/mol
Exact Mass505.13
IUPAC Namecarbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione
SMILESC[C@@H]1[C@H](C(=O)c2ccc(-c3cccc(Cl)c3)cc2)CC[C@@H]1N1C(=O)c2ccccc2C1=O.O=C(O)O
InChIInChI=1S/C27H22ClNO3.CH2O3/c1-16-21(13-14-24(16)29-26(31)22-7-2-3-8-23(22)27(29)32)25(30)18-11-9-17(10-12-18)19-5-4-6-20(28)15-19;2-1(3)4/h2-12,15-16,21,24H,13-14H2,1H3;(H2,2,3,4)/t16-,21-,24+;/m1./s1
InChIKeyOOMYIIORQNJOCQ-PTMFYGODSA-N
XLogP6.12
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione?
The IUPAC name of carbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione (CID 70150023) is carbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione.
What is the SMILES notation for carbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione?
The canonical SMILES for carbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione is C[C@@H]1[C@H](C(=O)c2ccc(-c3cccc(Cl)c3)cc2)CC[C@@H]1N1C(=O)c2ccccc2C1=O.O=C(O)O.
What is the InChIKey of carbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione?
The InChIKey is OOMYIIORQNJOCQ-PTMFYGODSA-N. The full InChI is InChI=1S/C27H22ClNO3.CH2O3/c1-16-21(13-14-24(16)29-26(31)22-7-2-3-8-23(22)27(29)32)25(30)18-11-9-17(10-12-18)19-5-4-6-20(28)15-19;2-1(3)4/h2-12,15-16,21,24H,13-14H2,1H3;(H2,2,3,4)/t16-,21-,24+;/m1./s1.
What are the key properties of carbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione?
carbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione has a molecular weight of 505.95 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2-[(1S,2R,3R)-3-[4-(3-chlorophenyl)benzoyl]-2-methylcyclopentyl]isoindole-1,3-dione is sourced from PubChem (CID 70150023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).