1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene

C16H23NO4 — CID 19170401

IUPAC1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
SMILESCCCCCCCOc1ccc(/C=C/[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H23NO4/c1-3-4-5-6-7-12-21-15-9-8-14(10-11-17(18)19)13-16(15)20-2/h8-11,13H,3-7,12H2,1-2H3/b11-10+
InChIKeyCNLIJIZZXXFSPO-ZHACJKMWSA-N
MW293.36 g/mol
LogP4.29
Rot. Bonds10

About 1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene

1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene (PubChem CID 19170401) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
PubChem CID19170401
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene
SMILESCCCCCCCOc1ccc(/C=C/[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H23NO4/c1-3-4-5-6-7-12-21-15-9-8-14(10-11-17(18)19)13-16(15)20-2/h8-11,13H,3-7,12H2,1-2H3/b11-10+
InChIKeyCNLIJIZZXXFSPO-ZHACJKMWSA-N
XLogP4.29
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184916
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoate
CID 19170382
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
tris((Z)-3-(4-decoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tris((Z)-3-(4-hexoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tetrakis((Z)-3-(3-methoxy-4-nonoxyphenyl)-2-methylprop-2-enenitrile)
CID 158488451
3-[3-methoxy-4-(5-nitrooxypentoxy)phenyl]prop-2-enoic acid
CID 175897427
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene (CID 19170401) is 1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene is CCCCCCCOc1ccc(/C=C/[N+](=O)[O-])cc1OC.
What is the InChIKey of 1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene?
The InChIKey is CNLIJIZZXXFSPO-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-4-5-6-7-12-21-15-9-8-14(10-11-17(18)19)13-16(15)20-2/h8-11,13H,3-7,12H2,1-2H3/b11-10+.
What are the key properties of 1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene?
1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene has a molecular weight of 293.36 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-2-methoxy-4-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 19170401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).