5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide

C22H22BrNO3 — CID 2435744

IUPAC5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1
InChIInChI=1S/C22H22BrNO3/c1-4-22(2,3)15-5-9-17(10-6-15)26-18-11-7-16(8-12-18)24-21(25)19-13-14-20(23)27-19/h5-14H,4H2,1-3H3,(H,24,25)
InChIKeyJNFUKCRLKSYKNO-UHFFFAOYSA-N
MW428.33 g/mol
LogP6.77
Rot. Bonds6

About 5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide

5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide (PubChem CID 2435744) has the molecular formula C22H22BrNO3 and a molecular weight of 428.33 g/mol. Its IUPAC name is 5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide
PubChem CID2435744
Molecular FormulaC22H22BrNO3
Molecular Weight428.33 g/mol
Exact Mass427.08
IUPAC Name5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1
InChIInChI=1S/C22H22BrNO3/c1-4-22(2,3)15-5-9-17(10-6-15)26-18-11-7-16(8-12-18)24-21(25)19-13-14-20(23)27-19/h5-14H,4H2,1-3H3,(H,24,25)
InChIKeyJNFUKCRLKSYKNO-UHFFFAOYSA-N
XLogP6.77
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]urea
CID 129255825
5-bromo-N-(4-heptoxyphenyl)furan-2-carboxamide
CID 4951508
5-bromo-N-[4-(bromomethyl)phenyl]furan-2-carboxamide
CID 114310818
5-bromo-N-[4-(diethylamino)phenyl]furan-2-carboxamide
CID 738269
ethyl 4-[(5-bromofuran-2-carbonyl)amino]benzoate
CID 703718
N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 3379575
5-bromo-N-[4-[2-[2-(4-ethoxybenzoyl)hydrazinyl]-2-oxoethyl]phenyl]furan-2-carboxamide
CID 46489816
5-bromo-N-(4-butan-2-ylphenyl)furan-2-carboxamide
CID 3111249
2-methyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]cyclopropane-1-carboxamide
CID 4868535
5-bromo-N-(4-hydroxyphenyl)furan-2-carboxamide
CID 973213
5-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]furan-2-carboxamide
CID 46488304
5-bromo-N-[4-(ethylsulfamoyl)phenyl]furan-2-carboxamide
CID 17070827

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide (CID 2435744) is 5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide is CCC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccc(Br)o3)cc2)cc1.
What is the InChIKey of 5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide?
The InChIKey is JNFUKCRLKSYKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO3/c1-4-22(2,3)15-5-9-17(10-6-15)26-18-11-7-16(8-12-18)24-21(25)19-13-14-20(23)27-19/h5-14H,4H2,1-3H3,(H,24,25).
What are the key properties of 5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide has a molecular weight of 428.33 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]furan-2-carboxamide is sourced from PubChem (CID 2435744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).