[2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate

C27H18N2O8 — CID 89312217

IUPAC[2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate
SMILESCC(=O)OC1c2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C27H18N2O8/c1-16(30)35-27-25-14-21(36-19-6-2-17(3-7-19)28(31)32)10-12-23(25)24-13-11-22(15-26(24)27)37-20-8-4-18(5-9-20)29(33)34/h2-15,27H,1H3
InChIKeyKEEMYXYOULXAQN-UHFFFAOYSA-N
MW498.45 g/mol
LogP6.72
Rot. Bonds7

About [2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate

[2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate (PubChem CID 89312217) has the molecular formula C27H18N2O8 and a molecular weight of 498.45 g/mol. Its IUPAC name is [2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate.

Molecular Properties

Compound Name[2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate
PubChem CID89312217
Molecular FormulaC27H18N2O8
Molecular Weight498.45 g/mol
Exact Mass498.11
IUPAC Name[2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate
SMILESCC(=O)OC1c2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C27H18N2O8/c1-16(30)35-27-25-14-21(36-19-6-2-17(3-7-19)28(31)32)10-12-23(25)24-13-11-22(15-26(24)27)37-20-8-4-18(5-9-20)29(33)34/h2-15,27H,1H3
InChIKeyKEEMYXYOULXAQN-UHFFFAOYSA-N
XLogP6.72
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl] acetate
CID 100960412
(4-nitrophenyl) ethaneperoxoate
CID 14923215
3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
CID 2264146
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
[3-(4-nitrophenoxy)phenyl] 2-methylprop-2-enoate
CID 132783195
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
2-hydroxy-5-(4-nitrophenoxy)benzoic acid
CID 21492504
3-(4-nitrophenoxy)benzoate
CID 3680439
2-chloro-4-(4-nitrophenoxy)benzoic acid
CID 62944604
[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 126646670

Frequently Asked Questions

What is the IUPAC name of [2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate?
The IUPAC name of [2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate (CID 89312217) is [2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate.
What is the SMILES notation for [2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate?
The canonical SMILES for [2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate is CC(=O)OC1c2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc21.
What is the InChIKey of [2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate?
The InChIKey is KEEMYXYOULXAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O8/c1-16(30)35-27-25-14-21(36-19-6-2-17(3-7-19)28(31)32)10-12-23(25)24-13-11-22(15-26(24)27)37-20-8-4-18(5-9-20)29(33)34/h2-15,27H,1H3.
What are the key properties of [2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate?
[2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate has a molecular weight of 498.45 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-bis(4-nitrophenoxy)-9H-fluoren-9-yl] acetate is sourced from PubChem (CID 89312217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).