ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate

C29H30ClNO6 — CID 143658080

About ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate

ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate (PubChem CID 143658080) has the molecular formula C29H30ClNO6 and a molecular weight of 524.01 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate
• PubChem CID: 143658080
• Molecular Formula: C29H30ClNO6
• Molecular Weight: 524.01 g/mol
• Exact Mass: 523.18
• IUPAC Name: ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)c3c(c(OC(C)C)c4ccccc4c3OC(C)C)C2C=O)c(Cl)c1
• InChI: InChI=1S/C29H30ClNO6/c1-6-35-24(33)14-18-11-12-22(21(30)13-18)31-23(15-32)25-26(29(31)34)28(37-17(4)5)20-10-8-7-9-19(20)27(25)36-16(2)3/h7-13,15-17,23H,6,14H2,1-5H3
• InChIKey: HYTHTHVBTSWCCF-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.01
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate (CID 143658080) is ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate?

The canonical SMILES for ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)c3c(c(OC(C)C)c4ccccc4c3OC(C)C)C2C=O)c(Cl)c1.

What is the InChIKey of ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate?

The InChIKey is HYTHTHVBTSWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO6/c1-6-35-24(33)14-18-11-12-22(21(30)13-18)31-23(15-32)25-26(29(31)34)28(37-17(4)5)20-10-8-7-9-19(20)27(25)36-16(2)3/h7-13,15-17,23H,6,14H2,1-5H3.

What are the key properties of ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate?

ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate has a molecular weight of 524.01 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate is sourced from PubChem (CID 143658080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).