3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

C25H17NO6 — CID 54734093

IUPAC3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESNc1cccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C25H17NO6/c26-14-7-5-6-13(12-14)19(20-22(27)15-8-1-3-10-17(15)31-24(20)29)21-23(28)16-9-2-4-11-18(16)32-25(21)30/h1-12,19,27-28H,26H2
InChIKeyBQPAIVOCCIJWHI-UHFFFAOYSA-N
MW427.41 g/mol
LogP4.07
Rot. Bonds3

About 3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 54734093) has the molecular formula C25H17NO6 and a molecular weight of 427.41 g/mol. Its IUPAC name is 3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
PubChem CID54734093
Molecular FormulaC25H17NO6
Molecular Weight427.41 g/mol
Exact Mass427.11
IUPAC Name3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESNc1cccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C25H17NO6/c26-14-7-5-6-13(12-14)19(20-22(27)15-8-1-3-10-17(15)31-24(20)29)21-23(28)16-9-2-4-11-18(16)32-25(21)30/h1-12,19,27-28H,26H2
InChIKeyBQPAIVOCCIJWHI-UHFFFAOYSA-N
XLogP4.07
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,3'-(4-(Dimethylamino)benzylidene)bis(4-hydroxycoumarin)
CID 54690695
3-[3-(3-aminophenoxy)propyl]-4-hydroxy-2H-chromen-2-one
CID 54684771
3,3'-((4-nitrophenyl)methylene)bis(4-hydroxy-2H-chromen-2-one)
CID 54676522
Nitrofarin
CID 54682134
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-nitrophenyl)methyl]-2H-chromen-2-one
CID 54680880
Ethyl 2-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-nitrophenyl)methyl]-3-oxobutanoate
CID 54681907
4-Hydroxy-3-[(2-hydroxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
CID 54738885
4-Amino-3-[(4-amino-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one
CID 139231919
7-(3-nitrophenyl)-6H,7H,8H-chromeno[3',4':5,6]pyrano[3,2-c]chromene-6,8-dione
CID 2825818
4-[3-(3-Aminophenyl)phenyl]-5,7-dimethoxychromen-2-one
CID 6540230
6-azido-3-(6-azido-4-hydroxy-2-oxo-2H-3-chromenylmethyl)-4-hydroxy-2H-2-chromenone
CID 54710283
4-Hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one
CID 54711829

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (CID 54734093) is 3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is Nc1cccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of 3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The InChIKey is BQPAIVOCCIJWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO6/c26-14-7-5-6-13(12-14)19(20-22(27)15-8-1-3-10-17(15)31-24(20)29)21-23(28)16-9-2-4-11-18(16)32-25(21)30/h1-12,19,27-28H,26H2.
What are the key properties of 3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 427.41 g/mol, XLogP of 4.07, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54734093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).