4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one

C26H17NO10 — CID 54679257

IUPAC4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
SMILESCOc1c(O)cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H17NO10/c1-35-24-15(27(33)34)10-12(11-16(24)28)19(20-22(29)13-6-2-4-8-17(13)36-25(20)31)21-23(30)14-7-3-5-9-18(14)37-26(21)32/h2-11,19,28-30H,1H3
InChIKeyATNZLSPMJKRZAW-UHFFFAOYSA-N
MW503.42 g/mol
LogP4.11
Rot. Bonds5

About 4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one

4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one (PubChem CID 54679257) has the molecular formula C26H17NO10 and a molecular weight of 503.42 g/mol. Its IUPAC name is 4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
PubChem CID54679257
Molecular FormulaC26H17NO10
Molecular Weight503.42 g/mol
Exact Mass503.09
IUPAC Name4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
SMILESCOc1c(O)cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C26H17NO10/c1-35-24-15(27(33)34)10-12(11-16(24)28)19(20-22(29)13-6-2-4-8-17(13)36-25(20)31)21-23(30)14-7-3-5-9-18(14)37-26(21)32/h2-11,19,28-30H,1H3
InChIKeyATNZLSPMJKRZAW-UHFFFAOYSA-N
XLogP4.11
TPSA173.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one (CID 54679257) is 4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one is COc1c(O)cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one?
The InChIKey is ATNZLSPMJKRZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO10/c1-35-24-15(27(33)34)10-12(11-16(24)28)19(20-22(29)13-6-2-4-8-17(13)36-25(20)31)21-23(30)14-7-3-5-9-18(14)37-26(21)32/h2-11,19,28-30H,1H3.
What are the key properties of 4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one?
4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one has a molecular weight of 503.42 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3-hydroxy-4-methoxy-5-nitrophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one is sourced from PubChem (CID 54679257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).