7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one

C25H27N3O4 — CID 141295385

IUPAC7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
SMILESCCC(O)(CC)c1cnc(NCc2ccc3c(-c4ccc(OC)cc4)cc(=O)oc3c2)[nH]1
InChIInChI=1S/C25H27N3O4/c1-4-25(30,5-2)22-15-27-24(28-22)26-14-16-6-11-19-20(13-23(29)32-21(19)12-16)17-7-9-18(31-3)10-8-17/h6-13,15,30H,4-5,14H2,1-3H3,(H2,26,27,28)
InChIKeyCCWQOCPQFRGPGB-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.81
Rot. Bonds8

About 7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one

7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one (PubChem CID 141295385) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one.

Molecular Properties

Compound Name7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
PubChem CID141295385
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
SMILESCCC(O)(CC)c1cnc(NCc2ccc3c(-c4ccc(OC)cc4)cc(=O)oc3c2)[nH]1
InChIInChI=1S/C25H27N3O4/c1-4-25(30,5-2)22-15-27-24(28-22)26-14-16-6-11-19-20(13-23(29)32-21(19)12-16)17-7-9-18(31-3)10-8-17/h6-13,15,30H,4-5,14H2,1-3H3,(H2,26,27,28)
InChIKeyCCWQOCPQFRGPGB-UHFFFAOYSA-N
XLogP4.81
TPSA100.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-oxadiazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
CID 11856709
7-[[amino-[(Z)-2-amino-3-ethyl-3-hydroxypent-1-enyl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one
CID 143731014
2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy-N-(pyridin-3-ylmethyl)acetamide
CID 4965250
4-(4-fluorophenyl)-7-[[[5-[(1S)-1-hydroxypropyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
CID 143782542
N-(2,6-dimethylphenyl)-2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetamide
CID 1297755
(2-oxo-4-phenylchromen-7-yl) 2-(4-methoxyphenoxy)acetate
CID 8839258
6-methoxy-4-(4-methoxyphenyl)chromen-2-one
CID 10516997
2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy-N-(pyridin-2-ylmethyl)propanamide
CID 4967046
tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988853
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 7699613
4-(4-fluorophenyl)-7-[[[5-[hydroxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl]amino]methyl]chromen-2-one
CID 11855901
7-ethoxy-4-phenylchromen-2-one
CID 678937

Frequently Asked Questions

What is the IUPAC name of 7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one?
The IUPAC name of 7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one (CID 141295385) is 7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one.
What is the SMILES notation for 7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one?
The canonical SMILES for 7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one is CCC(O)(CC)c1cnc(NCc2ccc3c(-c4ccc(OC)cc4)cc(=O)oc3c2)[nH]1.
What is the InChIKey of 7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one?
The InChIKey is CCWQOCPQFRGPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-4-25(30,5-2)22-15-27-24(28-22)26-14-16-6-11-19-20(13-23(29)32-21(19)12-16)17-7-9-18(31-3)10-8-17/h6-13,15,30H,4-5,14H2,1-3H3,(H2,26,27,28).
What are the key properties of 7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one?
7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one has a molecular weight of 433.51 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[5-(3-hydroxypentan-3-yl)-1H-imidazol-2-yl]amino]methyl]-4-(4-methoxyphenyl)chromen-2-one is sourced from PubChem (CID 141295385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).