4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide

C30H36BrFN4O5 — CID 67137763

IUPAC4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(OCCCC#N)c(OCCCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C30H35FN4O5.BrH/c1-30(2,3)21-14-19(15-24(39-12-8-6-10-32)27(21)40-13-9-7-11-33)22(36)18-35-17-20-16-23(37-4)28(38-5)26(31)25(20)29(35)34;/h14-16,34H,6-9,12-13,17-18H2,1-5H3;1H/b34-29-;
InChIKeyMFJFHANTGBBKKX-UPWYNGQOSA-N
MW631.54 g/mol
LogP6.11
Rot. Bonds13

About 4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide

4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide (PubChem CID 67137763) has the molecular formula C30H36BrFN4O5 and a molecular weight of 631.54 g/mol. Its IUPAC name is 4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide.

Molecular Properties

Compound Name4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide
PubChem CID67137763
Molecular FormulaC30H36BrFN4O5
Molecular Weight631.54 g/mol
Exact Mass630.19
IUPAC Name4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide
SMILESBr.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(OCCCC#N)c(OCCCC#N)c(C(C)(C)C)c1
InChIInChI=1S/C30H35FN4O5.BrH/c1-30(2,3)21-14-19(15-24(39-12-8-6-10-32)27(21)40-13-9-7-11-33)22(36)18-35-17-20-16-23(37-4)28(38-5)26(31)25(20)29(35)34;/h14-16,34H,6-9,12-13,17-18H2,1-5H3;1H/b34-29-;
InChIKeyMFJFHANTGBBKKX-UPWYNGQOSA-N
XLogP6.11
TPSA128.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.54
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide?
The IUPAC name of 4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide (CID 67137763) is 4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide.
What is the SMILES notation for 4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide?
The canonical SMILES for 4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide is Br.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(OCCCC#N)c(OCCCC#N)c(C(C)(C)C)c1.
What is the InChIKey of 4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide?
The InChIKey is MFJFHANTGBBKKX-UPWYNGQOSA-N. The full InChI is InChI=1S/C30H35FN4O5.BrH/c1-30(2,3)21-14-19(15-24(39-12-8-6-10-32)27(21)40-13-9-7-11-33)22(36)18-35-17-20-16-23(37-4)28(38-5)26(31)25(20)29(35)34;/h14-16,34H,6-9,12-13,17-18H2,1-5H3;1H/b34-29-;.
What are the key properties of 4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide?
4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide has a molecular weight of 631.54 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-2-(3-cyanopropoxy)-5-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanenitrile;hydrobromide is sourced from PubChem (CID 67137763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).