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

IUPACethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(c(OC(C)C)c4ccccc4c3OC(C)C)C2C=O)c(Cl)c1
InChIInChI=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
InChIKeyHYTHTHVBTSWCCF-UHFFFAOYSA-N
MW524.01 g/mol
LogP6.07
Rot. Bonds9

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 Nameethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate
PubChem CID143658080
Molecular FormulaC29H30ClNO6
Molecular Weight524.01 g/mol
Exact Mass523.18
IUPAC Nameethyl 2-[3-chloro-4-[1-formyl-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(c(OC(C)C)c4ccccc4c3OC(C)C)C2C=O)c(Cl)c1
InChIInChI=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
InChIKeyHYTHTHVBTSWCCF-UHFFFAOYSA-N
XLogP6.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.01
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).