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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Related Compounds

N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683
4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide
CID 54226474
4-fluoro-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl]benzamide
CID 70106182
4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl)benzamide
CID 70106179
N-(2-acetyl-6-hydroxy-5,5-dimethyl-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
CID 18948916
1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one
CID 70105324
[(3S,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197383
N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
CID 67557547
N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide
CID 70171989
[(3R,4R)-6-acetyl-4-[(4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-(propan-2-ylamino)acetate
CID 118197947
3-[(6-ethyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-1-(4-fluorophenyl)propan-1-one
CID 70104684
N-(2-acetyl-6-hydroxy-5,5-dimethyl-1-oxo-6,7-dihydrothieno[3,2-b]pyran-7-yl)-4-fluorobenzamide
CID 67838214

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).