2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide

About 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide

2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide (PubChem CID 67138797) has the molecular formula C28H36BrFN2O7 and a molecular weight of 611.51 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide.

Molecular Properties

Compound Name	2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide
PubChem CID	67138797
Molecular Formula	C28H36BrFN2O7
Molecular Weight	611.51 g/mol
Exact Mass	610.17
IUPAC Name	2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide
SMILES	Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(OCC)c(OCC(=O)O)c(C(C)(C)C)c1
InChI	InChI=1S/C28H35FN2O7.BrH/c1-7-35-20-11-16(10-18(28(4,5)6)25(20)38-15-22(33)34)19(32)14-31-13-17-12-21(36-8-2)26(37-9-3)24(29)23(17)27(31)30;/h10-12,30H,7-9,13-15H2,1-6H3,(H,33,34);1H/b30-27-;
InChIKey	KRXHXCWLUJZBGW-NHUYCKTKSA-N
XLogP	5.38
TPSA	118.38 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.51
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide?

The IUPAC name of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide (CID 67138797) is 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide.

What is the SMILES notation for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide?

The canonical SMILES for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(OCC)c(OCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide?

The InChIKey is KRXHXCWLUJZBGW-NHUYCKTKSA-N. The full InChI is InChI=1S/C28H35FN2O7.BrH/c1-7-35-20-11-16(10-18(28(4,5)6)25(20)38-15-22(33)34)19(32)14-31-13-17-12-21(36-8-2)26(37-9-3)24(29)23(17)27(31)30;/h10-12,30H,7-9,13-15H2,1-6H3,(H,33,34);1H/b30-27-;.

What are the key properties of 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide?

2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide has a molecular weight of 611.51 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide is sourced from PubChem (CID 67138797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).