4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide

C18H17FINO3 — CID 70105106

IUPAC4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
SMILESCC1(C)Oc2ccc(I)cc2C(NC(=O)c2ccc(F)cc2)C1O
InChIInChI=1S/C18H17FINO3/c1-18(2)16(22)15(13-9-12(20)7-8-14(13)24-18)21-17(23)10-3-5-11(19)6-4-10/h3-9,15-16,22H,1-2H3,(H,21,23)
InChIKeyLXNJVUUFSNLJMJ-UHFFFAOYSA-N
MW441.24 g/mol
LogP3.43
Rot. Bonds2

About 4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide

4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide (PubChem CID 70105106) has the molecular formula C18H17FINO3 and a molecular weight of 441.24 g/mol. Its IUPAC name is 4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
PubChem CID70105106
Molecular FormulaC18H17FINO3
Molecular Weight441.24 g/mol
Exact Mass441.02
IUPAC Name4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
SMILESCC1(C)Oc2ccc(I)cc2C(NC(=O)c2ccc(F)cc2)C1O
InChIInChI=1S/C18H17FINO3/c1-18(2)16(22)15(13-9-12(20)7-8-14(13)24-18)21-17(23)10-3-5-11(19)6-4-10/h3-9,15-16,22H,1-2H3,(H,21,23)
InChIKeyLXNJVUUFSNLJMJ-UHFFFAOYSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.24
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide?
The IUPAC name of 4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide (CID 70105106) is 4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide.
What is the SMILES notation for 4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide?
The canonical SMILES for 4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide is CC1(C)Oc2ccc(I)cc2C(NC(=O)c2ccc(F)cc2)C1O.
What is the InChIKey of 4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide?
The InChIKey is LXNJVUUFSNLJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FINO3/c1-18(2)16(22)15(13-9-12(20)7-8-14(13)24-18)21-17(23)10-3-5-11(19)6-4-10/h3-9,15-16,22H,1-2H3,(H,21,23).
What are the key properties of 4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide?
4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide has a molecular weight of 441.24 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide is sourced from PubChem (CID 70105106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).