4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide

C18H19F2IN2O3 — CID 87738648

IUPAC4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(F)cc1C(=O)NOC(C)C(C)O
InChIInChI=1S/C18H19F2IN2O3/c1-9-6-12(21)4-5-16(9)22-17-8-15(20)14(19)7-13(17)18(25)23-26-11(3)10(2)24/h4-8,10-11,22,24H,1-3H3,(H,23,25)
InChIKeyGGTSHILEWBWOAL-UHFFFAOYSA-N
MW476.26 g/mol
LogP4.05
Rot. Bonds6

About 4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide

4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 87738648) has the molecular formula C18H19F2IN2O3 and a molecular weight of 476.26 g/mol. Its IUPAC name is 4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

Compound Name4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
PubChem CID87738648
Molecular FormulaC18H19F2IN2O3
Molecular Weight476.26 g/mol
Exact Mass476.04
IUPAC Name4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(F)cc1C(=O)NOC(C)C(C)O
InChIInChI=1S/C18H19F2IN2O3/c1-9-6-12(21)4-5-16(9)22-17-8-15(20)14(19)7-13(17)18(25)23-26-11(3)10(2)24/h4-8,10-11,22,24H,1-3H3,(H,23,25)
InChIKeyGGTSHILEWBWOAL-UHFFFAOYSA-N
XLogP4.05
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286588
N-[cyclobutyl(hydroxy)methoxy]-4,5-difluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22286539
4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286142
3-fluoro-2-(4-iodo-2-methylanilino)-N-propan-2-yloxybenzamide
CID 150751451
N-[cyclobutyl(hydroxy)methoxy]-4-fluoro-2-(4-iodo-2-methylanilino)benzamide
CID 22285937
4-fluoro-N-(2-hydroxybutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286611
5-bromo-4-fluoro-N-(3-hydroxy-2-methoxypropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286321
5-chloro-4-fluoro-N-(3-hydroxy-3-methylbutoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286040
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 91015235
N-(cyclopropylmethoxy)-4-fluoro-2-(4-iodo-2-methylanilino)-5-pyrrol-1-ylbenzamide
CID 139878864
5-bromo-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-4-fluorobenzamide
CID 22286602

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
The IUPAC name of 4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide (CID 87738648) is 4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide.
What is the SMILES notation for 4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
The canonical SMILES for 4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide is Cc1cc(I)ccc1Nc1cc(F)c(F)cc1C(=O)NOC(C)C(C)O.
What is the InChIKey of 4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
The InChIKey is GGTSHILEWBWOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2IN2O3/c1-9-6-12(21)4-5-16(9)22-17-8-15(20)14(19)7-13(17)18(25)23-26-11(3)10(2)24/h4-8,10-11,22,24H,1-3H3,(H,23,25).
What are the key properties of 4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide?
4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 476.26 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-(3-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 87738648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).