N-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide

C32H28F4N2O5 — CID 53324453

IUPACN-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1CC(=O)NCCc1ccc(N2Cc3c(c(OC(F)F)c4ccccc4c3OC(F)F)C2=O)c(C)c1
InChIInChI=1S/C32H28F4N2O5/c1-18-15-19(13-14-37-26(39)16-20-7-3-6-10-25(20)41-2)11-12-24(18)38-17-23-27(30(38)40)29(43-32(35)36)22-9-5-4-8-21(22)28(23)42-31(33)34/h3-12,15,31-32H,13-14,16-17H2,1-2H3,(H,37,39)
InChIKeyHPAJWUAHSBIALK-UHFFFAOYSA-N
MW596.58 g/mol
LogP6.42
Rot. Bonds11

About N-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide

N-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide (PubChem CID 53324453) has the molecular formula C32H28F4N2O5 and a molecular weight of 596.58 g/mol. Its IUPAC name is N-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide
PubChem CID53324453
Molecular FormulaC32H28F4N2O5
Molecular Weight596.58 g/mol
Exact Mass596.19
IUPAC NameN-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1CC(=O)NCCc1ccc(N2Cc3c(c(OC(F)F)c4ccccc4c3OC(F)F)C2=O)c(C)c1
InChIInChI=1S/C32H28F4N2O5/c1-18-15-19(13-14-37-26(39)16-20-7-3-6-10-25(20)41-2)11-12-24(18)38-17-23-27(30(38)40)29(43-32(35)36)22-9-5-4-8-21(22)28(23)42-31(33)34/h3-12,15,31-32H,13-14,16-17H2,1-2H3,(H,37,39)
InChIKeyHPAJWUAHSBIALK-UHFFFAOYSA-N
XLogP6.42
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.58
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide?
The IUPAC name of N-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide (CID 53324453) is N-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide.
What is the SMILES notation for N-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide is COc1ccccc1CC(=O)NCCc1ccc(N2Cc3c(c(OC(F)F)c4ccccc4c3OC(F)F)C2=O)c(C)c1.
What is the InChIKey of N-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide?
The InChIKey is HPAJWUAHSBIALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4N2O5/c1-18-15-19(13-14-37-26(39)16-20-7-3-6-10-25(20)41-2)11-12-24(18)38-17-23-27(30(38)40)29(43-32(35)36)22-9-5-4-8-21(22)28(23)42-31(33)34/h3-12,15,31-32H,13-14,16-17H2,1-2H3,(H,37,39).
What are the key properties of N-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide?
N-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide has a molecular weight of 596.58 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4,9-bis(difluoromethoxy)-3-oxo-1H-benzo[f]isoindol-2-yl]-3-methylphenyl]ethyl]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 53324453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).