1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene

C25H31NO6S — CID 72508561

IUPAC1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene
SMILESC=CC(C)OC=C(CCCC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cc1ccc(OC)cc1
InChIInChI=1S/C25H31NO6S/c1-5-7-8-21(17-32-19(3)6-2)18-33(29,30)25-14-11-23(26(27)28)16-22(25)15-20-9-12-24(31-4)13-10-20/h6,9-14,16-17,19H,2,5,7-8,15,18H2,1,3-4H3
InChIKeyKIWGVVVFVDITBP-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.63
Rot. Bonds13

About 1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene

1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene (PubChem CID 72508561) has the molecular formula C25H31NO6S and a molecular weight of 473.59 g/mol. Its IUPAC name is 1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene
PubChem CID72508561
Molecular FormulaC25H31NO6S
Molecular Weight473.59 g/mol
Exact Mass473.19
IUPAC Name1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene
SMILESC=CC(C)OC=C(CCCC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cc1ccc(OC)cc1
InChIInChI=1S/C25H31NO6S/c1-5-7-8-21(17-32-19(3)6-2)18-33(29,30)25-14-11-23(26(27)28)16-22(25)15-20-9-12-24(31-4)13-10-20/h6,9-14,16-17,19H,2,5,7-8,15,18H2,1,3-4H3
InChIKeyKIWGVVVFVDITBP-UHFFFAOYSA-N
XLogP5.63
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene?
The IUPAC name of 1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene (CID 72508561) is 1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene.
What is the SMILES notation for 1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene?
The canonical SMILES for 1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene is C=CC(C)OC=C(CCCC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cc1ccc(OC)cc1.
What is the InChIKey of 1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene?
The InChIKey is KIWGVVVFVDITBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6S/c1-5-7-8-21(17-32-19(3)6-2)18-33(29,30)25-14-11-23(26(27)28)16-22(25)15-20-9-12-24(31-4)13-10-20/h6,9-14,16-17,19H,2,5,7-8,15,18H2,1,3-4H3.
What are the key properties of 1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene?
1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene has a molecular weight of 473.59 g/mol, XLogP of 5.63, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(but-3-en-2-yloxymethylidene)hexylsulfonyl]-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene is sourced from PubChem (CID 72508561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).