3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide

C25H23N3O4 — CID 171611121

IUPAC3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide
SMILESCc1cc([C@@H](C)Oc2cccnc2/C(N)=N/O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H23N3O4/c1-14-12-18(16(3)31-20-10-7-11-27-21(20)25(26)28-30)24-19(13-14)22(29)15(2)23(32-24)17-8-5-4-6-9-17/h4-13,16,30H,1-3H3,(H2,26,28)/t16-/m1/s1
InChIKeyDWLQHGUJLJFSEF-MRXNPFEDSA-N
MW429.48 g/mol
LogP4.71
Rot. Bonds5

About 3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide

3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 171611121) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide
PubChem CID171611121
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide
SMILESCc1cc([C@@H](C)Oc2cccnc2/C(N)=N/O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C25H23N3O4/c1-14-12-18(16(3)31-20-10-7-11-27-21(20)25(26)28-30)24-19(13-14)22(29)15(2)23(32-24)17-8-5-4-6-9-17/h4-13,16,30H,1-3H3,(H2,26,28)/t16-/m1/s1
InChIKeyDWLQHGUJLJFSEF-MRXNPFEDSA-N
XLogP4.71
TPSA110.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide (CID 171611121) is 3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide is Cc1cc([C@@H](C)Oc2cccnc2/C(N)=N/O)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is DWLQHGUJLJFSEF-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-14-12-18(16(3)31-20-10-7-11-27-21(20)25(26)28-30)24-19(13-14)22(29)15(2)23(32-24)17-8-5-4-6-9-17/h4-13,16,30H,1-3H3,(H2,26,28)/t16-/m1/s1.
What are the key properties of 3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide?
3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 429.48 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethoxy]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 171611121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).