1,2,4-trichloro-5-undecoxybenzene

C17H25Cl3O — CID 518118

IUPAC1,2,4-trichloro-5-undecoxybenzene
SMILESCCCCCCCCCCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H25Cl3O/c1-2-3-4-5-6-7-8-9-10-11-21-17-13-15(19)14(18)12-16(17)20/h12-13H,2-11H2,1H3
InChIKeyPTIIUMSQCMCGLT-UHFFFAOYSA-N
MW351.75 g/mol
LogP7.56
Rot. Bonds11

About 1,2,4-trichloro-5-undecoxybenzene

1,2,4-trichloro-5-undecoxybenzene (PubChem CID 518118) has the molecular formula C17H25Cl3O and a molecular weight of 351.75 g/mol. Its IUPAC name is 1,2,4-trichloro-5-undecoxybenzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-undecoxybenzene
PubChem CID518118
Molecular FormulaC17H25Cl3O
Molecular Weight351.75 g/mol
Exact Mass350.10
IUPAC Name1,2,4-trichloro-5-undecoxybenzene
SMILESCCCCCCCCCCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H25Cl3O/c1-2-3-4-5-6-7-8-9-10-11-21-17-13-15(19)14(18)12-16(17)20/h12-13H,2-11H2,1H3
InChIKeyPTIIUMSQCMCGLT-UHFFFAOYSA-N
XLogP7.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.75
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

heptyl 2-(2,4,5-trichlorophenoxy)acetate
CID 102439223
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CID 139930013
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
3-chloro-4-nonoxyaniline
CID 43129005
1-chloro-4-fluoro-2-octoxybenzene
CID 114264358
diethyl-pentadecoxy-(2,4,5-trichlorophenoxy)silane
CID 91745722
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-undecoxybenzene?
The IUPAC name of 1,2,4-trichloro-5-undecoxybenzene (CID 518118) is 1,2,4-trichloro-5-undecoxybenzene.
What is the SMILES notation for 1,2,4-trichloro-5-undecoxybenzene?
The canonical SMILES for 1,2,4-trichloro-5-undecoxybenzene is CCCCCCCCCCCOc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1,2,4-trichloro-5-undecoxybenzene?
The InChIKey is PTIIUMSQCMCGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl3O/c1-2-3-4-5-6-7-8-9-10-11-21-17-13-15(19)14(18)12-16(17)20/h12-13H,2-11H2,1H3.
What are the key properties of 1,2,4-trichloro-5-undecoxybenzene?
1,2,4-trichloro-5-undecoxybenzene has a molecular weight of 351.75 g/mol, XLogP of 7.56, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-undecoxybenzene is sourced from PubChem (CID 518118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).