(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate

C27H19FN2O5 — CID 69282263

IUPAC(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate
SMILESCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2c3ccccc3n(Cc3ccc(F)cc3)c12
InChIInChI=1S/C27H19FN2O5/c1-34-24-15-14-22(27(31)35-20-12-10-19(11-13-20)30(32)33)25-21-4-2-3-5-23(21)29(26(24)25)16-17-6-8-18(28)9-7-17/h2-15H,16H2,1H3
InChIKeyDFWNJKYXMBNOAU-UHFFFAOYSA-N
MW470.46 g/mol
LogP6.12
Rot. Bonds6

About (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate

(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate (PubChem CID 69282263) has the molecular formula C27H19FN2O5 and a molecular weight of 470.46 g/mol. Its IUPAC name is (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate
PubChem CID69282263
Molecular FormulaC27H19FN2O5
Molecular Weight470.46 g/mol
Exact Mass470.13
IUPAC Name(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate
SMILESCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2c3ccccc3n(Cc3ccc(F)cc3)c12
InChIInChI=1S/C27H19FN2O5/c1-34-24-15-14-22(27(31)35-20-12-10-19(11-13-20)30(32)33)25-21-4-2-3-5-23(21)29(26(24)25)16-17-6-8-18(28)9-7-17/h2-15H,16H2,1H3
InChIKeyDFWNJKYXMBNOAU-UHFFFAOYSA-N
XLogP6.12
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate?
The IUPAC name of (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate (CID 69282263) is (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate is COc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c2c3ccccc3n(Cc3ccc(F)cc3)c12.
What is the InChIKey of (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate?
The InChIKey is DFWNJKYXMBNOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O5/c1-34-24-15-14-22(27(31)35-20-12-10-19(11-13-20)30(32)33)25-21-4-2-3-5-23(21)29(26(24)25)16-17-6-8-18(28)9-7-17/h2-15H,16H2,1H3.
What are the key properties of (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate?
(4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate has a molecular weight of 470.46 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 9-[(4-fluorophenyl)methyl]-1-methoxycarbazole-4-carboxylate is sourced from PubChem (CID 69282263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).