methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate

C25H23NO5 — CID 121301448

IUPACmethyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CC(=NOCc3ccccc3)c3ccc(OC)cc3O2)cc1
InChIInChI=1S/C25H23NO5/c1-28-20-12-13-21-22(26-30-16-17-6-4-3-5-7-17)15-23(31-24(21)14-20)18-8-10-19(11-9-18)25(27)29-2/h3-14,23H,15-16H2,1-2H3/t23-/m1/s1
InChIKeyRKXSSOUXIFBKCI-HSZRJFAPSA-N
MW417.46 g/mol
LogP4.93
Rot. Bonds6

About methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate

methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate (PubChem CID 121301448) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate
PubChem CID121301448
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Namemethyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2CC(=NOCc3ccccc3)c3ccc(OC)cc3O2)cc1
InChIInChI=1S/C25H23NO5/c1-28-20-12-13-21-22(26-30-16-17-6-4-3-5-7-17)15-23(31-24(21)14-20)18-8-10-19(11-9-18)25(27)29-2/h3-14,23H,15-16H2,1-2H3/t23-/m1/s1
InChIKeyRKXSSOUXIFBKCI-HSZRJFAPSA-N
XLogP4.93
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate (CID 121301448) is methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate is COC(=O)c1ccc([C@H]2CC(=NOCc3ccccc3)c3ccc(OC)cc3O2)cc1.
What is the InChIKey of methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate?
The InChIKey is RKXSSOUXIFBKCI-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23NO5/c1-28-20-12-13-21-22(26-30-16-17-6-4-3-5-7-17)15-23(31-24(21)14-20)18-8-10-19(11-9-18)25(27)29-2/h3-14,23H,15-16H2,1-2H3/t23-/m1/s1.
What are the key properties of methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate?
methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate has a molecular weight of 417.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-7-methoxy-4-phenylmethoxyimino-2,3-dihydrochromen-2-yl]benzoate is sourced from PubChem (CID 121301448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).