2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid

C20H20ClNO7 — CID 44627150

IUPAC2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESCOCOc1cc(OCOC)c(C(=O)N2Cc3ccccc3C2C(=O)O)cc1Cl
InChIInChI=1S/C20H20ClNO7/c1-26-10-28-16-8-17(29-11-27-2)15(21)7-14(16)19(23)22-9-12-5-3-4-6-13(12)18(22)20(24)25/h3-8,18H,9-11H2,1-2H3,(H,24,25)
InChIKeyWFFKPRCLEVKION-UHFFFAOYSA-N
MW421.83 g/mol
LogP3.09
Rot. Bonds8

About 2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid

2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid (PubChem CID 44627150) has the molecular formula C20H20ClNO7 and a molecular weight of 421.83 g/mol. Its IUPAC name is 2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid
PubChem CID44627150
Molecular FormulaC20H20ClNO7
Molecular Weight421.83 g/mol
Exact Mass421.09
IUPAC Name2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESCOCOc1cc(OCOC)c(C(=O)N2Cc3ccccc3C2C(=O)O)cc1Cl
InChIInChI=1S/C20H20ClNO7/c1-26-10-28-16-8-17(29-11-27-2)15(21)7-14(16)19(23)22-9-12-5-3-4-6-13(12)18(22)20(24)25/h3-8,18H,9-11H2,1-2H3,(H,24,25)
InChIKeyWFFKPRCLEVKION-UHFFFAOYSA-N
XLogP3.09
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid?
The IUPAC name of 2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid (CID 44627150) is 2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid.
What is the SMILES notation for 2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid?
The canonical SMILES for 2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid is COCOc1cc(OCOC)c(C(=O)N2Cc3ccccc3C2C(=O)O)cc1Cl.
What is the InChIKey of 2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid?
The InChIKey is WFFKPRCLEVKION-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO7/c1-26-10-28-16-8-17(29-11-27-2)15(21)7-14(16)19(23)22-9-12-5-3-4-6-13(12)18(22)20(24)25/h3-8,18H,9-11H2,1-2H3,(H,24,25).
What are the key properties of 2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid?
2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid has a molecular weight of 421.83 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid is sourced from PubChem (CID 44627150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).