N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide

C20H20INO4 — CID 10504349

IUPACN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(I)c1)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C20H20INO4/c1-11(23)12-7-8-16-15(10-12)17(18(24)20(2,3)26-16)22-19(25)13-5-4-6-14(21)9-13/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyJICQARBDHYFCAY-ZWKOTPCHSA-N
MW465.29 g/mol
LogP3.50
Rot. Bonds3

About N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide

N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide (PubChem CID 10504349) has the molecular formula C20H20INO4 and a molecular weight of 465.29 g/mol. Its IUPAC name is N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide
PubChem CID10504349
Molecular FormulaC20H20INO4
Molecular Weight465.29 g/mol
Exact Mass465.04
IUPAC NameN-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide
SMILESCC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(I)c1)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C20H20INO4/c1-11(23)12-7-8-16-15(10-12)17(18(24)20(2,3)26-16)22-19(25)13-5-4-6-14(21)9-13/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1
InChIKeyJICQARBDHYFCAY-ZWKOTPCHSA-N
XLogP3.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide?
The IUPAC name of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide (CID 10504349) is N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide.
What is the SMILES notation for N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide?
The canonical SMILES for N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide is CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1cccc(I)c1)[C@@H](O)C(C)(C)O2.
What is the InChIKey of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide?
The InChIKey is JICQARBDHYFCAY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20INO4/c1-11(23)12-7-8-16-15(10-12)17(18(24)20(2,3)26-16)22-19(25)13-5-4-6-14(21)9-13/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1.
What are the key properties of N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide?
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide has a molecular weight of 465.29 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-iodobenzamide is sourced from PubChem (CID 10504349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).