(2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone

C38H59NO3 — CID 71104922

IUPAC(2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone
SMILESCCCCCCCCCCCCc1ccc(CCCCCCCCCCCC)c(C(=O)c2cc(C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C38H59NO3/c1-4-6-8-10-12-14-16-18-20-22-24-33-26-27-34(25-23-21-19-17-15-13-11-9-7-5-2)37(30-33)38(40)35-28-32(3)29-36(31-35)39(41)42/h26-31H,4-25H2,1-3H3
InChIKeyVNSWFGBUXHIIQY-UHFFFAOYSA-N
MW577.89 g/mol
LogP12.06
Rot. Bonds25

About (2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone

(2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone (PubChem CID 71104922) has the molecular formula C38H59NO3 and a molecular weight of 577.89 g/mol. Its IUPAC name is (2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone
PubChem CID71104922
Molecular FormulaC38H59NO3
Molecular Weight577.89 g/mol
Exact Mass577.45
IUPAC Name(2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone
SMILESCCCCCCCCCCCCc1ccc(CCCCCCCCCCCC)c(C(=O)c2cc(C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C38H59NO3/c1-4-6-8-10-12-14-16-18-20-22-24-33-26-27-34(25-23-21-19-17-15-13-11-9-7-5-2)37(30-33)38(40)35-28-32(3)29-36(31-35)39(41)42/h26-31H,4-25H2,1-3H3
InChIKeyVNSWFGBUXHIIQY-UHFFFAOYSA-N
XLogP12.06
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.89
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-4-nitrobenzoyl bromide
CID 22919948
N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide
CID 101052220
2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
ethyl 2,5-dibutylbenzoate
CID 166059942
2-nitro-4-octadecylphenol
CID 19847264
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
disodium;4-dodecylphthalate
CID 158613546
disodium;4-octylphthalate
CID 101286981
5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane
CID 161462362
3-nitro-4-pentylbenzoic acid
CID 70306199
sodium 2-(4-tridecylphenyl)acetate
CID 23717024

Frequently Asked Questions

What is the IUPAC name of (2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone?
The IUPAC name of (2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone (CID 71104922) is (2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for (2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone?
The canonical SMILES for (2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone is CCCCCCCCCCCCc1ccc(CCCCCCCCCCCC)c(C(=O)c2cc(C)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of (2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone?
The InChIKey is VNSWFGBUXHIIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59NO3/c1-4-6-8-10-12-14-16-18-20-22-24-33-26-27-34(25-23-21-19-17-15-13-11-9-7-5-2)37(30-33)38(40)35-28-32(3)29-36(31-35)39(41)42/h26-31H,4-25H2,1-3H3.
What are the key properties of (2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone?
(2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone has a molecular weight of 577.89 g/mol, XLogP of 12.06, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-didodecylphenyl)-(3-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 71104922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).