1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene

C22H37ClO3 — CID 151553765

IUPAC1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene
SMILESCCCCCCCCC(c1ccc(Cl)cc1)C(OCC)(OCC)OCC
InChIInChI=1S/C22H37ClO3/c1-5-9-10-11-12-13-14-21(19-15-17-20(23)18-16-19)22(24-6-2,25-7-3)26-8-4/h15-18,21H,5-14H2,1-4H3
InChIKeyQBANVSKUYXLSII-UHFFFAOYSA-N
MW384.99 g/mol
LogP6.94
Rot. Bonds15

About 1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene

1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene (PubChem CID 151553765) has the molecular formula C22H37ClO3 and a molecular weight of 384.99 g/mol. Its IUPAC name is 1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene
PubChem CID151553765
Molecular FormulaC22H37ClO3
Molecular Weight384.99 g/mol
Exact Mass384.24
IUPAC Name1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene
SMILESCCCCCCCCC(c1ccc(Cl)cc1)C(OCC)(OCC)OCC
InChIInChI=1S/C22H37ClO3/c1-5-9-10-11-12-13-14-21(19-15-17-20(23)18-16-19)22(24-6-2,25-7-3)26-8-4/h15-18,21H,5-14H2,1-4H3
InChIKeyQBANVSKUYXLSII-UHFFFAOYSA-N
XLogP6.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.99
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-(1,1,1-tributoxydecan-2-yl)benzene
CID 150583077
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CID 173233874
(1R)-1-(4-chlorophenyl)heptan-1-ol
CID 94505087
(1R)-1-(4-chlorophenyl)undecan-1-ol
CID 98483140
1-chloro-4-(1-chlorooctyl)benzene
CID 63429176
1-(dichloromethyl)-4-[3-(triethoxymethyl)undecyl]benzene
CID 151815947
1-(1-bromoheptyl)-4-chlorobenzene
CID 114753552
(4R)-1-chloro-4-(triethoxymethyl)dodecane
CID 150029732
2-(4-chlorophenyl)undecan-1-ol
CID 79437648
(1R,2S)-1-(4-chlorophenyl)nonane-1,2-diol
CID 15778521
2-(4-chlorophenyl)dodecan-1-amine
CID 79441361
7-(triethoxymethyl)pentadecan-1-amine
CID 150888831

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene?
The IUPAC name of 1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene (CID 151553765) is 1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene.
What is the SMILES notation for 1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene?
The canonical SMILES for 1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene is CCCCCCCCC(c1ccc(Cl)cc1)C(OCC)(OCC)OCC.
What is the InChIKey of 1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene?
The InChIKey is QBANVSKUYXLSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37ClO3/c1-5-9-10-11-12-13-14-21(19-15-17-20(23)18-16-19)22(24-6-2,25-7-3)26-8-4/h15-18,21H,5-14H2,1-4H3.
What are the key properties of 1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene?
1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene has a molecular weight of 384.99 g/mol, XLogP of 6.94, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1,1,1-triethoxydecan-2-yl)benzene is sourced from PubChem (CID 151553765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).