[1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate

C37H26N2O8 — CID 3092073

IUPAC[1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2ccc3ccccc3c2Cc2c(OC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C37H26N2O8/c1-22-11-13-26(19-32(22)38(42)43)36(40)46-34-17-15-24-7-3-5-9-28(24)30(34)21-31-29-10-6-4-8-25(29)16-18-35(31)47-37(41)27-14-12-23(2)33(20-27)39(44)45/h3-20H,21H2,1-2H3
InChIKeyRNBQZOVGBCQNLW-UHFFFAOYSA-N
MW626.62 g/mol
LogP8.46
Rot. Bonds8

About [1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate

[1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate (PubChem CID 3092073) has the molecular formula C37H26N2O8 and a molecular weight of 626.62 g/mol. Its IUPAC name is [1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate
PubChem CID3092073
Molecular FormulaC37H26N2O8
Molecular Weight626.62 g/mol
Exact Mass626.17
IUPAC Name[1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)Oc2ccc3ccccc3c2Cc2c(OC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C37H26N2O8/c1-22-11-13-26(19-32(22)38(42)43)36(40)46-34-17-15-24-7-3-5-9-28(24)30(34)21-31-29-10-6-4-8-25(29)16-18-35(31)47-37(41)27-14-12-23(2)33(20-27)39(44)45/h3-20H,21H2,1-2H3
InChIKeyRNBQZOVGBCQNLW-UHFFFAOYSA-N
XLogP8.46
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 58.46
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

(2-fluorophenyl) 4-methyl-3-nitrobenzoate
CID 47098084
(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
CID 19172641
(4-acetyl-2-bromophenyl) 4-methyl-3-nitrobenzoate
CID 4249420
[4-(phenylcarbamoyl)phenyl] 4-methyl-3-nitrobenzoate
CID 19181385
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
(1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate
CID 23011125
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(5-amino-1-naphthalen-2-ylsulfonylpyrazol-3-yl) 4-methyl-3-nitrobenzoate
CID 5058936
(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
CID 8915402
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate (CID 3092073) is [1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)Oc2ccc3ccccc3c2Cc2c(OC(=O)c3ccc(C)c([N+](=O)[O-])c3)ccc3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of [1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate?
The InChIKey is RNBQZOVGBCQNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2O8/c1-22-11-13-26(19-32(22)38(42)43)36(40)46-34-17-15-24-7-3-5-9-28(24)30(34)21-31-29-10-6-4-8-25(29)16-18-35(31)47-37(41)27-14-12-23(2)33(20-27)39(44)45/h3-20H,21H2,1-2H3.
What are the key properties of [1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate?
[1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate has a molecular weight of 626.62 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 3092073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).