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

C26H32ClFN2O6 — CID 67138552

IUPAC2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride
SMILESCl.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)ccc1OCC(=O)O
InChIInChI=1S/C26H31FN2O6.ClH/c1-6-33-20-10-15-12-29(25(28)22(15)23(27)24(20)34-7-2)13-18(30)17-11-16(26(3,4)5)8-9-19(17)35-14-21(31)32;/h8-11,28H,6-7,12-14H2,1-5H3,(H,31,32);1H/b28-25-;
InChIKeyJNQQEFCQYPGPIY-WLNXZIBISA-N
MW523.00 g/mol
LogP4.83
Rot. Bonds10

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

2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride (PubChem CID 67138552) has the molecular formula C26H32ClFN2O6 and a molecular weight of 523.00 g/mol. Its IUPAC name is 2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride
PubChem CID67138552
Molecular FormulaC26H32ClFN2O6
Molecular Weight523.00 g/mol
Exact Mass522.19
IUPAC Name2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride
SMILESCl.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)ccc1OCC(=O)O
InChIInChI=1S/C26H31FN2O6.ClH/c1-6-33-20-10-15-12-29(25(28)22(15)23(27)24(20)34-7-2)13-18(30)17-11-16(26(3,4)5)8-9-19(17)35-14-21(31)32;/h8-11,28H,6-7,12-14H2,1-5H3,(H,31,32);1H/b28-25-;
InChIKeyJNQQEFCQYPGPIY-WLNXZIBISA-N
XLogP4.83
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67139923
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide
CID 67139339
2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid
CID 69460707
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] acetate
CID 25102154
3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide
CID 67136889
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
CID 67137347
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide
CID 67137972
2-[6-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]-3-pyridinyl]acetic acid;hydrobromide
CID 67139615
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid
CID 67137562
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate
CID 67136926
2-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 67137991

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride (CID 67138552) is 2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride is Cl.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(C(C)(C)C)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride?
The InChIKey is JNQQEFCQYPGPIY-WLNXZIBISA-N. The full InChI is InChI=1S/C26H31FN2O6.ClH/c1-6-33-20-10-15-12-29(25(28)22(15)23(27)24(20)34-7-2)13-18(30)17-11-16(26(3,4)5)8-9-19(17)35-14-21(31)32;/h8-11,28H,6-7,12-14H2,1-5H3,(H,31,32);1H/b28-25-;.
What are the key properties of 2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride?
2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride has a molecular weight of 523.00 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 67138552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).