methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen

C28H27N3O4 — CID 166147047

IUPACmethyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen
SMILES[H]/N=C/c1ccc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccccc4C(=O)OC)c3o2)cc1/C=N/[H].[H][H]
InChIInChI=1S/C28H25N3O4.H2/c1-16-10-22(17(2)31-24-7-5-4-6-21(24)28(33)34-3)27-23(11-16)25(32)13-26(35-27)18-8-9-19(14-29)20(12-18)15-30;/h4-15,17,29-31H,1-3H3;1H/b29-14+,30-15+;
InChIKeyWRGXNVHYKKIAPM-ZKAHEHLSSA-N
MW469.54 g/mol
LogP5.97
Rot. Bonds7

About methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen

methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen (PubChem CID 166147047) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen
PubChem CID166147047
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Namemethyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen
SMILES[H]/N=C/c1ccc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccccc4C(=O)OC)c3o2)cc1/C=N/[H].[H][H]
InChIInChI=1S/C28H25N3O4.H2/c1-16-10-22(17(2)31-24-7-5-4-6-21(24)28(33)34-3)27-23(11-16)25(32)13-26(35-27)18-8-9-19(14-29)20(12-18)15-30;/h4-15,17,29-31H,1-3H3;1H/b29-14+,30-15+;
InChIKeyWRGXNVHYKKIAPM-ZKAHEHLSSA-N
XLogP5.97
TPSA116.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146838
2-fluoro-6-[1-[2-[3-methanimidoyl-4-(methylamino)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid;2,2,2-trifluoroethanol
CID 166146750
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-(3-amino-4-methanimidoylphenyl)-8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-6-methylchromen-4-one
CID 169270717
methyl 2-[1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate
CID 166035157
2-[1-[6-methyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111769
2-[1-[6-methyl-2-(1-methylindol-6-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166147238
2-[1-[2-(1H-indazol-6-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166146541
2-[1-[2-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111348
2-[1-[6-methyl-2-(6-methylsulfanyl-3-pyridinyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111558
2-[1-[2-[4-(2-cyanopropan-2-yl)phenyl]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166111250
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen?
The IUPAC name of methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen (CID 166147047) is methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen.
What is the SMILES notation for methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen?
The canonical SMILES for methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen is [H]/N=C/c1ccc(-c2cc(=O)c3cc(C)cc(C(C)Nc4ccccc4C(=O)OC)c3o2)cc1/C=N/[H].[H][H].
What is the InChIKey of methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen?
The InChIKey is WRGXNVHYKKIAPM-ZKAHEHLSSA-N. The full InChI is InChI=1S/C28H25N3O4.H2/c1-16-10-22(17(2)31-24-7-5-4-6-21(24)28(33)34-3)27-23(11-16)25(32)13-26(35-27)18-8-9-19(14-29)20(12-18)15-30;/h4-15,17,29-31H,1-3H3;1H/b29-14+,30-15+;.
What are the key properties of methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen?
methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen has a molecular weight of 469.54 g/mol, XLogP of 5.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(3,4-dimethanimidoylphenyl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoate;molecular hydrogen is sourced from PubChem (CID 166147047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).