3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one

C24H18N2O6 — CID 1098469

IUPAC3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3cc4ccccc4oc3=O)c2)c1O
InChIInChI=1S/C24H18N2O6/c1-2-31-22-13-19(26(29)30)11-17(23(22)27)14-25-18-8-5-7-15(10-18)20-12-16-6-3-4-9-21(16)32-24(20)28/h3-14,27H,2H2,1H3/b25-14+
InChIKeyLYGBLKXUBHWZMQ-AFUMVMLFSA-N
MW430.42 g/mol
LogP5.22
Rot. Bonds6

About 3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one

3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one (PubChem CID 1098469) has the molecular formula C24H18N2O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one
PubChem CID1098469
Molecular FormulaC24H18N2O6
Molecular Weight430.42 g/mol
Exact Mass430.12
IUPAC Name3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one
SMILESCCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3cc4ccccc4oc3=O)c2)c1O
InChIInChI=1S/C24H18N2O6/c1-2-31-22-13-19(26(29)30)11-17(23(22)27)14-25-18-8-5-7-15(10-18)20-12-16-6-3-4-9-21(16)32-24(20)28/h3-14,27H,2H2,1H3/b25-14+
InChIKeyLYGBLKXUBHWZMQ-AFUMVMLFSA-N
XLogP5.22
TPSA115.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one?
The IUPAC name of 3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one (CID 1098469) is 3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one.
What is the SMILES notation for 3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one?
The canonical SMILES for 3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one is CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3cc4ccccc4oc3=O)c2)c1O.
What is the InChIKey of 3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one?
The InChIKey is LYGBLKXUBHWZMQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H18N2O6/c1-2-31-22-13-19(26(29)30)11-17(23(22)27)14-25-18-8-5-7-15(10-18)20-12-16-6-3-4-9-21(16)32-24(20)28/h3-14,27H,2H2,1H3/b25-14+.
What are the key properties of 3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one?
3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one has a molecular weight of 430.42 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]chromen-2-one is sourced from PubChem (CID 1098469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).