[(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate

C18H17IO4 — CID 162788201

IUPAC[(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate
SMILESCOc1cc(OC(C)=O)c(I)c2c1CC[C@@H](c1ccccc1)O2
InChIInChI=1S/C18H17IO4/c1-11(20)22-16-10-15(21-2)13-8-9-14(23-18(13)17(16)19)12-6-4-3-5-7-12/h3-7,10,14H,8-9H2,1-2H3/t14-/m0/s1
InChIKeyATSPGPYEGAPMOB-AWEZNQCLSA-N
MW424.23 g/mol
LogP4.29
Rot. Bonds3

About [(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate

[(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate (PubChem CID 162788201) has the molecular formula C18H17IO4 and a molecular weight of 424.23 g/mol. Its IUPAC name is [(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate.

Molecular Properties

Compound Name[(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate
PubChem CID162788201
Molecular FormulaC18H17IO4
Molecular Weight424.23 g/mol
Exact Mass424.02
IUPAC Name[(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate
SMILESCOc1cc(OC(C)=O)c(I)c2c1CC[C@@H](c1ccccc1)O2
InChIInChI=1S/C18H17IO4/c1-11(20)22-16-10-15(21-2)13-8-9-14(23-18(13)17(16)19)12-6-4-3-5-7-12/h3-7,10,14H,8-9H2,1-2H3/t14-/m0/s1
InChIKeyATSPGPYEGAPMOB-AWEZNQCLSA-N
XLogP4.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate?
The IUPAC name of [(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate (CID 162788201) is [(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate.
What is the SMILES notation for [(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate?
The canonical SMILES for [(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate is COc1cc(OC(C)=O)c(I)c2c1CC[C@@H](c1ccccc1)O2.
What is the InChIKey of [(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate?
The InChIKey is ATSPGPYEGAPMOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17IO4/c1-11(20)22-16-10-15(21-2)13-8-9-14(23-18(13)17(16)19)12-6-4-3-5-7-12/h3-7,10,14H,8-9H2,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate?
[(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate has a molecular weight of 424.23 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-iodo-5-methoxy-2-phenyl-3,4-dihydro-2H-chromen-7-yl] acetate is sourced from PubChem (CID 162788201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).