ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine

C23H31NO5S — CID 145332825

IUPACethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine
SMILESCC.CCCOc1cc2c(cc1CCCc1ccc(OC)c([N+](=O)[O-])c1)OCCS2
InChIInChI=1S/C21H25NO5S.C2H6/c1-3-9-26-19-14-21-20(27-10-11-28-21)13-16(19)6-4-5-15-7-8-18(25-2)17(12-15)22(23)24;1-2/h7-8,12-14H,3-6,9-11H2,1-2H3;1-2H3
InChIKeyJEKWIASPXZYSCP-UHFFFAOYSA-N
MW433.57 g/mol
LogP6.08
Rot. Bonds9

About ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine

ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine (PubChem CID 145332825) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine.

Molecular Properties

Compound Nameethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine
PubChem CID145332825
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC Nameethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine
SMILESCC.CCCOc1cc2c(cc1CCCc1ccc(OC)c([N+](=O)[O-])c1)OCCS2
InChIInChI=1S/C21H25NO5S.C2H6/c1-3-9-26-19-14-21-20(27-10-11-28-21)13-16(19)6-4-5-15-7-8-18(25-2)17(12-15)22(23)24;1-2/h7-8,12-14H,3-6,9-11H2,1-2H3;1-2H3
InChIKeyJEKWIASPXZYSCP-UHFFFAOYSA-N
XLogP6.08
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 56.08
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'}

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Related Compounds

2-methoxy-5-[3-(6-propoxy-2,3-dihydro-1,4-benzoxathiin-7-yl)propyl]aniline
CID 129262246
1-methoxy-4-(6-methylheptyl)-2-nitrobenzene
CID 154397159
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340

Frequently Asked Questions

What is the IUPAC name of ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine?
The IUPAC name of ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine (CID 145332825) is ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine.
What is the SMILES notation for ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine?
The canonical SMILES for ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine is CC.CCCOc1cc2c(cc1CCCc1ccc(OC)c([N+](=O)[O-])c1)OCCS2.
What is the InChIKey of ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine?
The InChIKey is JEKWIASPXZYSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S.C2H6/c1-3-9-26-19-14-21-20(27-10-11-28-21)13-16(19)6-4-5-15-7-8-18(25-2)17(12-15)22(23)24;1-2/h7-8,12-14H,3-6,9-11H2,1-2H3;1-2H3.
What are the key properties of ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine?
ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine has a molecular weight of 433.57 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-[3-(4-methoxy-3-nitrophenyl)propyl]-6-propoxy-2,3-dihydro-1,4-benzoxathiine is sourced from PubChem (CID 145332825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).