2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione

C37H32N2O7 — CID 70363605

IUPAC2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione
SMILESCCOc1ccccc1C[C@@H](C(=O)[C@H](Cc1ccccc1OCC)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H32N2O7/c1-3-45-31-19-11-5-13-23(31)21-29(38-34(41)25-15-7-8-16-26(25)35(38)42)33(40)30(22-24-14-6-12-20-32(24)46-4-2)39-36(43)27-17-9-10-18-28(27)37(39)44/h5-20,29-30H,3-4,21-22H2,1-2H3/t29-,30-/m0/s1
InChIKeyQKTMQOWARRTALL-KYJUHHDHSA-N
MW616.67 g/mol
LogP5.17
Rot. Bonds12

About 2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione

2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione (PubChem CID 70363605) has the molecular formula C37H32N2O7 and a molecular weight of 616.67 g/mol. Its IUPAC name is 2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione
PubChem CID70363605
Molecular FormulaC37H32N2O7
Molecular Weight616.67 g/mol
Exact Mass616.22
IUPAC Name2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione
SMILESCCOc1ccccc1C[C@@H](C(=O)[C@H](Cc1ccccc1OCC)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H32N2O7/c1-3-45-31-19-11-5-13-23(31)21-29(38-34(41)25-15-7-8-16-26(25)35(38)42)33(40)30(22-24-14-6-12-20-32(24)46-4-2)39-36(43)27-17-9-10-18-28(27)37(39)44/h5-20,29-30H,3-4,21-22H2,1-2H3/t29-,30-/m0/s1
InChIKeyQKTMQOWARRTALL-KYJUHHDHSA-N
XLogP5.17
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione (CID 70363605) is 2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione is CCOc1ccccc1C[C@@H](C(=O)[C@H](Cc1ccccc1OCC)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione?
The InChIKey is QKTMQOWARRTALL-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H32N2O7/c1-3-45-31-19-11-5-13-23(31)21-29(38-34(41)25-15-7-8-16-26(25)35(38)42)33(40)30(22-24-14-6-12-20-32(24)46-4-2)39-36(43)27-17-9-10-18-28(27)37(39)44/h5-20,29-30H,3-4,21-22H2,1-2H3/t29-,30-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione?
2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione has a molecular weight of 616.67 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-(1,3-dioxoisoindol-2-yl)-1,5-bis(2-ethoxyphenyl)-3-oxopentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 70363605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).