[4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate

C39H24N2O8 — CID 89226172

IUPAC[4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate
SMILESO=C(Oc1ccc(C2(c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)c3ccccc3-c3ccccc32)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C39H24N2O8/c42-37(25-7-5-9-29(23-25)40(44)45)48-31-19-15-27(16-20-31)39(35-13-3-1-11-33(35)34-12-2-4-14-36(34)39)28-17-21-32(22-18-28)49-38(43)26-8-6-10-30(24-26)41(46)47/h1-24H
InChIKeyRRNPYRJFJISGTD-UHFFFAOYSA-N
MW648.63 g/mol
LogP8.30
Rot. Bonds8

About [4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate

[4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate (PubChem CID 89226172) has the molecular formula C39H24N2O8 and a molecular weight of 648.63 g/mol. Its IUPAC name is [4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate
PubChem CID89226172
Molecular FormulaC39H24N2O8
Molecular Weight648.63 g/mol
Exact Mass648.15
IUPAC Name[4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate
SMILESO=C(Oc1ccc(C2(c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)c3ccccc3-c3ccccc32)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C39H24N2O8/c42-37(25-7-5-9-29(23-25)40(44)45)48-31-19-15-27(16-20-31)39(35-13-3-1-11-33(35)34-12-2-4-14-36(34)39)28-17-21-32(22-18-28)49-38(43)26-8-6-10-30(24-26)41(46)47/h1-24H
InChIKeyRRNPYRJFJISGTD-UHFFFAOYSA-N
XLogP8.30
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.63
LogP ≤ 58.30
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[9-[4-(4-bromo-3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 4-bromo-3-nitrobenzoate
CID 3092111
[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
CID 3091653
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3-acetylbenzoate
CID 58943087
naphthalen-2-yl 3-nitrobenzoate
CID 591453
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] benzoate
CID 21349038
[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
CID 2713472
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
[4-[9-(4-methoxyphenyl)fluoren-9-yl]phenyl] 3,5-diacetylbenzoate
CID 59331100
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
CID 23010846

Frequently Asked Questions

What is the IUPAC name of [4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate (CID 89226172) is [4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate is O=C(Oc1ccc(C2(c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)c3ccccc3-c3ccccc32)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate?
The InChIKey is RRNPYRJFJISGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2O8/c42-37(25-7-5-9-29(23-25)40(44)45)48-31-19-15-27(16-20-31)39(35-13-3-1-11-33(35)34-12-2-4-14-36(34)39)28-17-21-32(22-18-28)49-38(43)26-8-6-10-30(24-26)41(46)47/h1-24H.
What are the key properties of [4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate?
[4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate has a molecular weight of 648.63 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 89226172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).