[2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate

C54H56N2O9 — CID 91495428

IUPAC[2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
SMILESCCCCOc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(CC(=O)OC(=O)Cc3ccc(N4Cc5c(c(OCCCC)c6ccccc6c5OC(C)C)C4=O)cc3)cc1)C2
InChIInChI=1S/C54H56N2O9/c1-7-9-27-61-49-39-15-11-14-18-42(39)52(64-34(5)6)48-43(49)31-55(54(48)60)37-23-19-35(20-24-37)29-45(57)65-46(58)30-36-21-25-38(26-22-36)56-32-44-47(53(56)59)51(62-28-10-8-2)41-17-13-12-16-40(41)50(44)63-33(3)4/h11-26,33-34H,7-10,27-32H2,1-6H3
InChIKeySXHLONBUWUGQJT-UHFFFAOYSA-N
MW877.05 g/mol
LogP11.10
Rot. Bonds18

About [2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate

[2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate (PubChem CID 91495428) has the molecular formula C54H56N2O9 and a molecular weight of 877.05 g/mol. Its IUPAC name is [2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate.

Molecular Properties

Compound Name[2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
PubChem CID91495428
Molecular FormulaC54H56N2O9
Molecular Weight877.05 g/mol
Exact Mass876.40
IUPAC Name[2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
SMILESCCCCOc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(CC(=O)OC(=O)Cc3ccc(N4Cc5c(c(OCCCC)c6ccccc6c5OC(C)C)C4=O)cc3)cc1)C2
InChIInChI=1S/C54H56N2O9/c1-7-9-27-61-49-39-15-11-14-18-42(39)52(64-34(5)6)48-43(49)31-55(54(48)60)37-23-19-35(20-24-37)29-45(57)65-46(58)30-36-21-25-38(26-22-36)56-32-44-47(53(56)59)51(62-28-10-8-2)41-17-13-12-16-40(41)50(44)63-33(3)4/h11-26,33-34H,7-10,27-32H2,1-6H3
InChIKeySXHLONBUWUGQJT-UHFFFAOYSA-N
XLogP11.10
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.05
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate?
The IUPAC name of [2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate (CID 91495428) is [2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate.
What is the SMILES notation for [2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate?
The canonical SMILES for [2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate is CCCCOc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(CC(=O)OC(=O)Cc3ccc(N4Cc5c(c(OCCCC)c6ccccc6c5OC(C)C)C4=O)cc3)cc1)C2.
What is the InChIKey of [2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate?
The InChIKey is SXHLONBUWUGQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56N2O9/c1-7-9-27-61-49-39-15-11-14-18-42(39)52(64-34(5)6)48-43(49)31-55(54(48)60)37-23-19-35(20-24-37)29-45(57)65-46(58)30-36-21-25-38(26-22-36)56-32-44-47(53(56)59)51(62-28-10-8-2)41-17-13-12-16-40(41)50(44)63-33(3)4/h11-26,33-34H,7-10,27-32H2,1-6H3.
What are the key properties of [2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate?
[2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate has a molecular weight of 877.05 g/mol, XLogP of 11.10, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-butoxy-3-oxo-9-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetyl] 2-[4-(9-butoxy-3-oxo-4-propan-2-yloxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate is sourced from PubChem (CID 91495428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).