1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one

C27H18N2O8 — CID 3121200

IUPAC1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one
SMILESO=c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)cc(OCc3ccc([N+](=O)[O-])cc3)c2c2ccccc12
InChIInChI=1S/C27H18N2O8/c30-27-23-4-2-1-3-22(23)26-24(36-16-18-7-11-20(12-8-18)29(33)34)13-21(14-25(26)37-27)35-15-17-5-9-19(10-6-17)28(31)32/h1-14H,15-16H2
InChIKeyZCZBBSPBUNWRBG-UHFFFAOYSA-N
MW498.45 g/mol
LogP5.92
Rot. Bonds8

About 1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one

1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one (PubChem CID 3121200) has the molecular formula C27H18N2O8 and a molecular weight of 498.45 g/mol. Its IUPAC name is 1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one.

Molecular Properties

Compound Name1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one
PubChem CID3121200
Molecular FormulaC27H18N2O8
Molecular Weight498.45 g/mol
Exact Mass498.11
IUPAC Name1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one
SMILESO=c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)cc(OCc3ccc([N+](=O)[O-])cc3)c2c2ccccc12
InChIInChI=1S/C27H18N2O8/c30-27-23-4-2-1-3-22(23)26-24(36-16-18-7-11-20(12-8-18)29(33)34)13-21(14-25(26)37-27)35-15-17-5-9-19(10-6-17)28(31)32/h1-14H,15-16H2
InChIKeyZCZBBSPBUNWRBG-UHFFFAOYSA-N
XLogP5.92
TPSA134.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 55.92
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-amino-2-oxoethoxy)-6-oxobenzo[c]chromen-3-yl]oxyacetamide
CID 726147
3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 879390
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3439552
3-phenylmethoxybenzo[c]chromen-6-one
CID 2787564
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
2-[(4-nitrophenyl)methoxy]naphthalene-1-carbaldehyde
CID 882524
3-(3,4-dimethoxyphenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963500
3-(4-chlorophenyl)-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 44963498
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
5,7-bis(phenylmethoxy)-2-(4-phenylmethoxyphenyl)chromen-4-one
CID 11180247

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one?
The IUPAC name of 1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one (CID 3121200) is 1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one.
What is the SMILES notation for 1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one?
The canonical SMILES for 1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one is O=c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)cc(OCc3ccc([N+](=O)[O-])cc3)c2c2ccccc12.
What is the InChIKey of 1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one?
The InChIKey is ZCZBBSPBUNWRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O8/c30-27-23-4-2-1-3-22(23)26-24(36-16-18-7-11-20(12-8-18)29(33)34)13-21(14-25(26)37-27)35-15-17-5-9-19(10-6-17)28(31)32/h1-14H,15-16H2.
What are the key properties of 1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one?
1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one has a molecular weight of 498.45 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-nitrophenyl)methoxy]benzo[c]chromen-6-one is sourced from PubChem (CID 3121200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).