1,3,5-trichloro-2-tetradecoxybenzene

C20H31Cl3O — CID 6429977

IUPAC1,3,5-trichloro-2-tetradecoxybenzene
SMILESCCCCCCCCCCCCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H31Cl3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-20-18(22)15-17(21)16-19(20)23/h15-16H,2-14H2,1H3
InChIKeySBDHUWWHEQOPBO-UHFFFAOYSA-N
MW393.83 g/mol
LogP8.73
Rot. Bonds14

About 1,3,5-trichloro-2-tetradecoxybenzene

1,3,5-trichloro-2-tetradecoxybenzene (PubChem CID 6429977) has the molecular formula C20H31Cl3O and a molecular weight of 393.83 g/mol. Its IUPAC name is 1,3,5-trichloro-2-tetradecoxybenzene.

Molecular Properties

Compound Name1,3,5-trichloro-2-tetradecoxybenzene
PubChem CID6429977
Molecular FormulaC20H31Cl3O
Molecular Weight393.83 g/mol
Exact Mass392.14
IUPAC Name1,3,5-trichloro-2-tetradecoxybenzene
SMILESCCCCCCCCCCCCCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H31Cl3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-20-18(22)15-17(21)16-19(20)23/h15-16H,2-14H2,1H3
InChIKeySBDHUWWHEQOPBO-UHFFFAOYSA-N
XLogP8.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.83
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 20520413
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CID 43515616
1,3,5-trichloro-2-(6-chlorohexoxy)benzene
CID 63500210
2-(3,5-dichloro-2-nonoxyphenyl)ethanamine
CID 63421467
1-(3,5-dichloro-2-heptoxyphenyl)-N-methylmethanamine
CID 43515702
5-(2,4,6-trichlorophenoxy)pentan-1-ol
CID 62229545
1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine
CID 63421710
3,5-dichloro-4-hexoxybenzenesulfonyl chloride
CID 60802122
N-[(3,5-dichloro-2-pentoxyphenyl)methyl]propan-1-amine
CID 43515784
1,2,3,4,5-pentachloro-6-octoxybenzene
CID 19820106
4-butoxy-3,5-dichlorophenol
CID 91234331

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trichloro-2-tetradecoxybenzene?
The IUPAC name of 1,3,5-trichloro-2-tetradecoxybenzene (CID 6429977) is 1,3,5-trichloro-2-tetradecoxybenzene.
What is the SMILES notation for 1,3,5-trichloro-2-tetradecoxybenzene?
The canonical SMILES for 1,3,5-trichloro-2-tetradecoxybenzene is CCCCCCCCCCCCCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1,3,5-trichloro-2-tetradecoxybenzene?
The InChIKey is SBDHUWWHEQOPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Cl3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-20-18(22)15-17(21)16-19(20)23/h15-16H,2-14H2,1H3.
What are the key properties of 1,3,5-trichloro-2-tetradecoxybenzene?
1,3,5-trichloro-2-tetradecoxybenzene has a molecular weight of 393.83 g/mol, XLogP of 8.73, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichloro-2-tetradecoxybenzene is sourced from PubChem (CID 6429977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).