4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one

C27H19NO8 — CID 54711829

IUPAC4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(C(c3ccccc3[N+](=O)[O-])c3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1
InChIInChI=1S/C27H19NO8/c1-13-7-9-19-16(11-13)24(29)22(26(31)35-19)21(15-5-3-4-6-18(15)28(33)34)23-25(30)17-12-14(2)8-10-20(17)36-27(23)32/h3-12,21,29-30H,1-2H3
InChIKeySNHMLYQBSJIRFU-UHFFFAOYSA-N
MW485.45 g/mol
LogP5.02
Rot. Bonds4

About 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one

4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one (PubChem CID 54711829) has the molecular formula C27H19NO8 and a molecular weight of 485.45 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one
PubChem CID54711829
Molecular FormulaC27H19NO8
Molecular Weight485.45 g/mol
Exact Mass485.11
IUPAC Name4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(C(c3ccccc3[N+](=O)[O-])c3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1
InChIInChI=1S/C27H19NO8/c1-13-7-9-19-16(11-13)24(29)22(26(31)35-19)21(15-5-3-4-6-18(15)28(33)34)23-25(30)17-12-14(2)8-10-20(17)36-27(23)32/h3-12,21,29-30H,1-2H3
InChIKeySNHMLYQBSJIRFU-UHFFFAOYSA-N
XLogP5.02
TPSA144.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Acenocoumarol
CID 54676537
(R)-Acenocoumarol
CID 54699177
3,3'-((4-nitrophenyl)methylene)bis(4-hydroxy-2H-chromen-2-one)
CID 54676522
Nitrofarin
CID 54682134
2H-1-Benzopyran-2-one, 4-(acetyloxy)-3-(1-(4-nitrophenyl)-3-oxobutyl)-
CID 2825815
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-nitrophenyl)methyl]-2H-chromen-2-one
CID 54680880
4-hydroxy-3-[1-(2-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one
CID 54677754
6-Methyl-3-(3-nitrophenyl)chromen-2-one
CID 91667541
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
Dicoumarol derivative, 8
CID 54734093
7-(3-nitrophenyl)-6H,7H,8H-chromeno[3',4':5,6]pyrano[3,2-c]chromene-6,8-dione
CID 2825818

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one (CID 54711829) is 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one is Cc1ccc2oc(=O)c(C(c3ccccc3[N+](=O)[O-])c3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one?
The InChIKey is SNHMLYQBSJIRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO8/c1-13-7-9-19-16(11-13)24(29)22(26(31)35-19)21(15-5-3-4-6-18(15)28(33)34)23-25(30)17-12-14(2)8-10-20(17)36-27(23)32/h3-12,21,29-30H,1-2H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one?
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one has a molecular weight of 485.45 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-6-methylchromen-2-one is sourced from PubChem (CID 54711829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).