1-heptoxy-4-(4-isocyanophenyl)benzene

C20H23NO — CID 122401532

IUPAC1-heptoxy-4-(4-isocyanophenyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C20H23NO/c1-3-4-5-6-7-16-22-20-14-10-18(11-15-20)17-8-12-19(21-2)13-9-17/h8-15H,3-7,16H2,1H3
InChIKeyMLWDPSXYNHIEGU-UHFFFAOYSA-N
MW293.41 g/mol
LogP6.25
Rot. Bonds8

About 1-heptoxy-4-(4-isocyanophenyl)benzene

1-heptoxy-4-(4-isocyanophenyl)benzene (PubChem CID 122401532) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-heptoxy-4-(4-isocyanophenyl)benzene.

Molecular Properties

Compound Name1-heptoxy-4-(4-isocyanophenyl)benzene
PubChem CID122401532
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name1-heptoxy-4-(4-isocyanophenyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(OCCCCCCC)cc2)cc1
InChIInChI=1S/C20H23NO/c1-3-4-5-6-7-16-22-20-14-10-18(11-15-20)17-8-12-19(21-2)13-9-17/h8-15H,3-7,16H2,1H3
InChIKeyMLWDPSXYNHIEGU-UHFFFAOYSA-N
XLogP6.25
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.41
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-isocyano-4-(4-nonoxyphenyl)benzene
CID 122401531
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
[4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate
CID 15898609
[4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate
CID 15898608
(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium
CID 58332389
1-isocyano-4-(6-methoxyhexoxy)benzene
CID 59524872
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-(4-isocyanophenyl)benzene?
The IUPAC name of 1-heptoxy-4-(4-isocyanophenyl)benzene (CID 122401532) is 1-heptoxy-4-(4-isocyanophenyl)benzene.
What is the SMILES notation for 1-heptoxy-4-(4-isocyanophenyl)benzene?
The canonical SMILES for 1-heptoxy-4-(4-isocyanophenyl)benzene is [C-]#[N+]c1ccc(-c2ccc(OCCCCCCC)cc2)cc1.
What is the InChIKey of 1-heptoxy-4-(4-isocyanophenyl)benzene?
The InChIKey is MLWDPSXYNHIEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO/c1-3-4-5-6-7-16-22-20-14-10-18(11-15-20)17-8-12-19(21-2)13-9-17/h8-15H,3-7,16H2,1H3.
What are the key properties of 1-heptoxy-4-(4-isocyanophenyl)benzene?
1-heptoxy-4-(4-isocyanophenyl)benzene has a molecular weight of 293.41 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-(4-isocyanophenyl)benzene is sourced from PubChem (CID 122401532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).