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

C25H13Cl2NO8 — CID 90677238

IUPAC6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1C(c1ccccc1[N+](=O)[O-])c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C25H13Cl2NO8/c26-11-5-7-17-14(9-11)22(29)20(24(31)35-17)19(13-3-1-2-4-16(13)28(33)34)21-23(30)15-10-12(27)6-8-18(15)36-25(21)32/h1-10,19,29-30H
InChIKeyDSDHNWDRKPYEBV-UHFFFAOYSA-N
MW526.28 g/mol
LogP5.71
Rot. Bonds4

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

6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one (PubChem CID 90677238) has the molecular formula C25H13Cl2NO8 and a molecular weight of 526.28 g/mol. Its IUPAC name is 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one
PubChem CID90677238
Molecular FormulaC25H13Cl2NO8
Molecular Weight526.28 g/mol
Exact Mass525.00
IUPAC Name6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1C(c1ccccc1[N+](=O)[O-])c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C25H13Cl2NO8/c26-11-5-7-17-14(9-11)22(29)20(24(31)35-17)19(13-3-1-2-4-16(13)28(33)34)21-23(30)15-10-12(27)6-8-18(15)36-25(21)32/h1-10,19,29-30H
InChIKeyDSDHNWDRKPYEBV-UHFFFAOYSA-N
XLogP5.71
TPSA144.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.28
LogP ≤ 55.71
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one (CID 90677238) is 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccc(Cl)cc2c(O)c1C(c1ccccc1[N+](=O)[O-])c1c(O)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one?
The InChIKey is DSDHNWDRKPYEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13Cl2NO8/c26-11-5-7-17-14(9-11)22(29)20(24(31)35-17)19(13-3-1-2-4-16(13)28(33)34)21-23(30)15-10-12(27)6-8-18(15)36-25(21)32/h1-10,19,29-30H.
What are the key properties of 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one?
6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one has a molecular weight of 526.28 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 90677238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).