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

C41H40N2O7 — CID 70363633

IUPAC2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione
SMILESCCCCOc1ccc(C[C@@H](C(=O)[C@H](Cc2ccc(OCCCC)cc2)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C41H40N2O7/c1-3-5-23-49-29-19-15-27(16-20-29)25-35(42-38(45)31-11-7-8-12-32(31)39(42)46)37(44)36(26-28-17-21-30(22-18-28)50-24-6-4-2)43-40(47)33-13-9-10-14-34(33)41(43)48/h7-22,35-36H,3-6,23-26H2,1-2H3/t35-,36-/m0/s1
InChIKeyKIEWQVDQVLSHNS-ZPGRZCPFSA-N
MW672.78 g/mol
LogP6.73
Rot. Bonds16

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

2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione (PubChem CID 70363633) has the molecular formula C41H40N2O7 and a molecular weight of 672.78 g/mol. Its IUPAC name is 2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione
PubChem CID70363633
Molecular FormulaC41H40N2O7
Molecular Weight672.78 g/mol
Exact Mass672.28
IUPAC Name2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione
SMILESCCCCOc1ccc(C[C@@H](C(=O)[C@H](Cc2ccc(OCCCC)cc2)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C41H40N2O7/c1-3-5-23-49-29-19-15-27(16-20-29)25-35(42-38(45)31-11-7-8-12-32(31)39(42)46)37(44)36(26-28-17-21-30(22-18-28)50-24-6-4-2)43-40(47)33-13-9-10-14-34(33)41(43)48/h7-22,35-36H,3-6,23-26H2,1-2H3/t35-,36-/m0/s1
InChIKeyKIEWQVDQVLSHNS-ZPGRZCPFSA-N
XLogP6.73
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione (CID 70363633) is 2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione is CCCCOc1ccc(C[C@@H](C(=O)[C@H](Cc2ccc(OCCCC)cc2)N2C(=O)c3ccccc3C2=O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione?
The InChIKey is KIEWQVDQVLSHNS-ZPGRZCPFSA-N. The full InChI is InChI=1S/C41H40N2O7/c1-3-5-23-49-29-19-15-27(16-20-29)25-35(42-38(45)31-11-7-8-12-32(31)39(42)46)37(44)36(26-28-17-21-30(22-18-28)50-24-6-4-2)43-40(47)33-13-9-10-14-34(33)41(43)48/h7-22,35-36H,3-6,23-26H2,1-2H3/t35-,36-/m0/s1.
What are the key properties of 2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione?
2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione has a molecular weight of 672.78 g/mol, XLogP of 6.73, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-1,5-bis(4-butoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)-3-oxopentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 70363633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).