4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide

C18H19F2IN2O3 — CID 22286588

IUPAC4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(F)cc1C(=O)NOC(C)CCO
InChIInChI=1S/C18H19F2IN2O3/c1-10-7-12(21)3-4-16(10)22-17-9-15(20)14(19)8-13(17)18(25)23-26-11(2)5-6-24/h3-4,7-9,11,22,24H,5-6H2,1-2H3,(H,23,25)
InChIKeyQIDBHQLCAUOBLK-UHFFFAOYSA-N
MW476.26 g/mol
LogP4.05
Rot. Bonds7

About 4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide

4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 22286588) has the molecular formula C18H19F2IN2O3 and a molecular weight of 476.26 g/mol. Its IUPAC name is 4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound Name4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
PubChem CID22286588
Molecular FormulaC18H19F2IN2O3
Molecular Weight476.26 g/mol
Exact Mass476.04
IUPAC Name4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(F)cc1C(=O)NOC(C)CCO
InChIInChI=1S/C18H19F2IN2O3/c1-10-7-12(21)3-4-16(10)22-17-9-15(20)14(19)8-13(17)18(25)23-26-11(2)5-6-24/h3-4,7-9,11,22,24H,5-6H2,1-2H3,(H,23,25)
InChIKeyQIDBHQLCAUOBLK-UHFFFAOYSA-N
XLogP4.05
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.26
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 87738648
N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22286539
5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 91015235
4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286142
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286597
5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286321
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
3-fluoro-2-(4-iodo-2-methylanilino)-N-propan-2-yloxybenzamide
CID 150751451
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286591
5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286040
4-fluoro-N-(2-hydroxybutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286611
N-[cyclobutyl(hydroxy)methoxy]-4-fluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22285937

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of 4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide (CID 22286588) is 4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for 4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for 4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide is Cc1cc(I)ccc1Nc1cc(F)c(F)cc1C(=O)NOC(C)CCO.
What is the InChIKey of 4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is QIDBHQLCAUOBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2IN2O3/c1-10-7-12(21)3-4-16(10)22-17-9-15(20)14(19)8-13(17)18(25)23-26-11(2)5-6-24/h3-4,7-9,11,22,24H,5-6H2,1-2H3,(H,23,25).
What are the key properties of 4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 476.26 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 22286588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).