2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide

C18H16ClF2IN2O3 — CID 87738909

IUPAC2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide
SMILESO=C(NOCC1(O)CCC1)c1cc(F)c(F)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H16ClF2IN2O3/c19-12-6-10(22)2-3-15(12)23-16-8-14(21)13(20)7-11(16)17(25)24-27-9-18(26)4-1-5-18/h2-3,6-8,23,26H,1,4-5,9H2,(H,24,25)
InChIKeyVZMKQXXVHKJGTC-UHFFFAOYSA-N
MW508.69 g/mol
LogP4.54
Rot. Bonds6

About 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide

2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide (PubChem CID 87738909) has the molecular formula C18H16ClF2IN2O3 and a molecular weight of 508.69 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide
PubChem CID87738909
Molecular FormulaC18H16ClF2IN2O3
Molecular Weight508.69 g/mol
Exact Mass507.99
IUPAC Name2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide
SMILESO=C(NOCC1(O)CCC1)c1cc(F)c(F)cc1Nc1ccc(I)cc1Cl
InChIInChI=1S/C18H16ClF2IN2O3/c19-12-6-10(22)2-3-15(12)23-16-8-14(21)13(20)7-11(16)17(25)24-27-9-18(26)4-1-5-18/h2-3,6-8,23,26H,1,4-5,9H2,(H,24,25)
InChIKeyVZMKQXXVHKJGTC-UHFFFAOYSA-N
XLogP4.54
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 54.54
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

5-bromo-4-fluoro-2-(2-fluoro-4-iodoanilino)-N-[(1-hydroxycyclobutyl)methoxy]benzamide
CID 87737791
5-bromo-2-(2-chloro-4-iodoanilino)-4-fluoro-N-[[1-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 87737799
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-(2-hydroxy-3-phenoxypropoxy)benzamide
CID 22285949
5-chloro-2-(2-chloro-4-iodoanilino)-4-fluoro-N-(2-hydroxy-3-methylbutoxy)benzamide
CID 22286231
5-chloro-2-(2-chloro-4-iodoanilino)-N-(2-ethoxyethoxy)-4-fluorobenzamide
CID 22286580
2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-5-fluoro-4-pyrrol-1-ylbenzamide
CID 139878765
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957
2-(2-chloro-4-iodoanilino)-4-fluoro-N-(3-hydroxypropoxy)benzamide
CID 10205117
2-(2-chloro-4-iodoanilino)-4-fluoro-N-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 22286598
4,5-difluoro-N-(3-hydroxy-2,2-dimethylpropoxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286142
5-chloro-N-(2-ethoxyethoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286574
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
CID 10228574

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide (CID 87738909) is 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide is O=C(NOCC1(O)CCC1)c1cc(F)c(F)cc1Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide?
The InChIKey is VZMKQXXVHKJGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2IN2O3/c19-12-6-10(22)2-3-15(12)23-16-8-14(21)13(20)7-11(16)17(25)24-27-9-18(26)4-1-5-18/h2-3,6-8,23,26H,1,4-5,9H2,(H,24,25).
What are the key properties of 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide?
2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide has a molecular weight of 508.69 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-4,5-difluoro-N-[(1-hydroxycyclobutyl)methoxy]benzamide is sourced from PubChem (CID 87738909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).