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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Related Compounds

4-[(2R)-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]benzoic acid
CID 93179406
methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate
CID 121301339
4-(4-methoxyimino-2,3-dihydrochromen-2-yl)benzoic acid
CID 154406737
4-[(4Z)-4-hydroxyimino-7-methoxy-2,3-dihydrochromen-2-yl]benzene-1,2-diol
CID 118728479
[(Z)-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] acetate
CID 6160056
[(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate
CID 41314563
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate
CID 754830
(2S,4E)-2-(4-hydroxyphenyl)-7-methoxy-4-(phenylhydrazinylidene)-2,3-dihydrochromen-5-ol
CID 171358364
[(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] 2-bromobenzoate
CID 3930546
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
5-hydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydrochromen-4-one
CID 54587409

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).