1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile

C50H83BrN2O2 — CID 160523288

IUPAC1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile
SMILESCCCCCCCCCCCCCCCCCCBr.CCCCCCCCCCCCCCCCCCOc1ccc(C#N)cc1.N#Cc1ccc(O)cc1
InChIInChI=1S/C25H41NO.C18H37Br.C7H5NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25-20-18-24(23-26)19-21-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;8-5-6-1-3-7(9)4-2-6/h18-21H,2-17,22H2,1H3;2-18H2,1H3;1-4,9H
InChIKeyQUOIZMHKEXAHEN-UHFFFAOYSA-N
MW824.13 g/mol
LogP17.11
Rot. Bonds34

About 1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile

1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile (PubChem CID 160523288) has the molecular formula C50H83BrN2O2 and a molecular weight of 824.13 g/mol. Its IUPAC name is 1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile.

Molecular Properties

Compound Name1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile
PubChem CID160523288
Molecular FormulaC50H83BrN2O2
Molecular Weight824.13 g/mol
Exact Mass822.56
IUPAC Name1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile
SMILESCCCCCCCCCCCCCCCCCCBr.CCCCCCCCCCCCCCCCCCOc1ccc(C#N)cc1.N#Cc1ccc(O)cc1
InChIInChI=1S/C25H41NO.C18H37Br.C7H5NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25-20-18-24(23-26)19-21-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;8-5-6-1-3-7(9)4-2-6/h18-21H,2-17,22H2,1H3;2-18H2,1H3;1-4,9H
InChIKeyQUOIZMHKEXAHEN-UHFFFAOYSA-N
XLogP17.11
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.13
LogP ≤ 517.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 19021371
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[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
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1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
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4-hexoxybenzonitrile;4-hexoxy-N-methylaniline
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4-[4-(4-dodecoxyphenyl)hex-3-en-3-yl]phenol
CID 72958463
4-[(1E,3E)-4-(4-dodecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101332752
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101352465
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969

Frequently Asked Questions

What is the IUPAC name of 1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile?
The IUPAC name of 1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile (CID 160523288) is 1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile.
What is the SMILES notation for 1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile?
The canonical SMILES for 1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile is CCCCCCCCCCCCCCCCCCBr.CCCCCCCCCCCCCCCCCCOc1ccc(C#N)cc1.N#Cc1ccc(O)cc1.
What is the InChIKey of 1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile?
The InChIKey is QUOIZMHKEXAHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO.C18H37Br.C7H5NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-27-25-20-18-24(23-26)19-21-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;8-5-6-1-3-7(9)4-2-6/h18-21H,2-17,22H2,1H3;2-18H2,1H3;1-4,9H.
What are the key properties of 1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile?
1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile has a molecular weight of 824.13 g/mol, XLogP of 17.11, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile is sourced from PubChem (CID 160523288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).