2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione

C23H15NO5 — CID 126394548

IUPAC2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)c2ccccc21
InChIInChI=1S/C23H15NO5/c25-22-19-6-1-2-7-20(19)23(26)21(22)13-16-4-3-5-18(12-16)29-14-15-8-10-17(11-9-15)24(27)28/h1-13H,14H2
InChIKeyBLPPJPXGXUPVEY-UHFFFAOYSA-N
MW385.38 g/mol
LogP4.64
Rot. Bonds5

About 2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione

2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione (PubChem CID 126394548) has the molecular formula C23H15NO5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
PubChem CID126394548
Molecular FormulaC23H15NO5
Molecular Weight385.38 g/mol
Exact Mass385.10
IUPAC Name2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)c2ccccc21
InChIInChI=1S/C23H15NO5/c25-22-19-6-1-2-7-20(19)23(26)21(22)13-16-4-3-5-18(12-16)29-14-15-8-10-17(11-9-15)24(27)28/h1-13H,14H2
InChIKeyBLPPJPXGXUPVEY-UHFFFAOYSA-N
XLogP4.64
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

2-[[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 1333830
2-[(3-prop-2-enoxyphenyl)methylidene]indene-1,3-dione
CID 27112634
(4Z)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664903
N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126397217
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955
1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene
CID 155228250
2-(4-nitrophenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4525378
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672314
3-[3-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]propanoic acid
CID 51099531
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
2-benzamido-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4769102
prop-2-enyl (E)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 91685568

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione (CID 126394548) is 2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione is O=C1C(=Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione?
The InChIKey is BLPPJPXGXUPVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO5/c25-22-19-6-1-2-7-20(19)23(26)21(22)13-16-4-3-5-18(12-16)29-14-15-8-10-17(11-9-15)24(27)28/h1-13H,14H2.
What are the key properties of 2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione?
2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione has a molecular weight of 385.38 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 126394548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).