1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

C30H34FN3O4 — CID 67138065

IUPAC1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(-c2ccncc2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C30H34FN3O4/c1-7-37-24-15-20-16-34(29(32)25(20)26(31)28(24)38-8-2)17-23(35)19-13-21(18-9-11-33-12-10-18)27(36-6)22(14-19)30(3,4)5/h9-15,32H,7-8,16-17H2,1-6H3/b32-29-
InChIKeyKIDFKWLAQCZFEL-OVXWJCGASA-N
MW519.62 g/mol
LogP6.02
Rot. Bonds9

About 1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (PubChem CID 67138065) has the molecular formula C30H34FN3O4 and a molecular weight of 519.62 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
PubChem CID67138065
Molecular FormulaC30H34FN3O4
Molecular Weight519.62 g/mol
Exact Mass519.25
IUPAC Name1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(-c2ccncc2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C30H34FN3O4/c1-7-37-24-15-20-16-34(29(32)25(20)26(31)28(24)38-8-2)17-23(35)19-13-21(18-9-11-33-12-10-18)27(36-6)22(14-19)30(3,4)5/h9-15,32H,7-8,16-17H2,1-6H3/b32-29-
InChIKeyKIDFKWLAQCZFEL-OVXWJCGASA-N
XLogP6.02
TPSA84.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (CID 67138065) is 1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(-c2ccncc2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The InChIKey is KIDFKWLAQCZFEL-OVXWJCGASA-N. The full InChI is InChI=1S/C30H34FN3O4/c1-7-37-24-15-20-16-34(29(32)25(20)26(31)28(24)38-8-2)17-23(35)19-13-21(18-9-11-33-12-10-18)27(36-6)22(14-19)30(3,4)5/h9-15,32H,7-8,16-17H2,1-6H3/b32-29-.
What are the key properties of 1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone has a molecular weight of 519.62 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxy-5-pyridin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 67138065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).