1-(2-chloro-3-ethylheptyl)-2-methoxybenzene

C16H25ClO — CID 63544392

IUPAC1-(2-chloro-3-ethylheptyl)-2-methoxybenzene
SMILESCCCCC(CC)C(Cl)Cc1ccccc1OC
InChIInChI=1S/C16H25ClO/c1-4-6-9-13(5-2)15(17)12-14-10-7-8-11-16(14)18-3/h7-8,10-11,13,15H,4-6,9,12H2,1-3H3
InChIKeyLHORIZUSQRJNCW-UHFFFAOYSA-N
MW268.83 g/mol
LogP5.06
Rot. Bonds8

About 1-(2-chloro-3-ethylheptyl)-2-methoxybenzene

1-(2-chloro-3-ethylheptyl)-2-methoxybenzene (PubChem CID 63544392) has the molecular formula C16H25ClO and a molecular weight of 268.83 g/mol. Its IUPAC name is 1-(2-chloro-3-ethylheptyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(2-chloro-3-ethylheptyl)-2-methoxybenzene
PubChem CID63544392
Molecular FormulaC16H25ClO
Molecular Weight268.83 g/mol
Exact Mass268.16
IUPAC Name1-(2-chloro-3-ethylheptyl)-2-methoxybenzene
SMILESCCCCC(CC)C(Cl)Cc1ccccc1OC
InChIInChI=1S/C16H25ClO/c1-4-6-9-13(5-2)15(17)12-14-10-7-8-11-16(14)18-3/h7-8,10-11,13,15H,4-6,9,12H2,1-3H3
InChIKeyLHORIZUSQRJNCW-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.83
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-3-ethylheptyl)-2-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
1-(2-methoxyphenyl)hexan-2-ol
CID 62607835
1-(4-chlorohexyl)-2-methoxybenzene
CID 64507973
1-(2-bromooctyl)-2-methoxybenzene
CID 114753891
1-[2-(chloromethyl)pentyl]-2-methoxybenzene
CID 66034984
1-methoxy-2-tetradecylbenzene
CID 69169530
1-[2-(chloromethyl)butyl]-2-methoxybenzene
CID 66035902
2-[(2-methoxyphenyl)methyl]undecan-1-amine
CID 63497601
N-[1-(2-methoxyphenyl)propan-2-yl]pentan-1-amine
CID 43757590
methyl (2S)-2-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]hexanoate
CID 97308730
1-(2-methoxyphenyl)-3-methylpentan-2-ol
CID 63018266
1-(2-chloro-2-cyclopentylethyl)-2-methoxybenzene
CID 63017211

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-ethylheptyl)-2-methoxybenzene?
The IUPAC name of 1-(2-chloro-3-ethylheptyl)-2-methoxybenzene (CID 63544392) is 1-(2-chloro-3-ethylheptyl)-2-methoxybenzene.
What is the SMILES notation for 1-(2-chloro-3-ethylheptyl)-2-methoxybenzene?
The canonical SMILES for 1-(2-chloro-3-ethylheptyl)-2-methoxybenzene is CCCCC(CC)C(Cl)Cc1ccccc1OC.
What is the InChIKey of 1-(2-chloro-3-ethylheptyl)-2-methoxybenzene?
The InChIKey is LHORIZUSQRJNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO/c1-4-6-9-13(5-2)15(17)12-14-10-7-8-11-16(14)18-3/h7-8,10-11,13,15H,4-6,9,12H2,1-3H3.
What are the key properties of 1-(2-chloro-3-ethylheptyl)-2-methoxybenzene?
1-(2-chloro-3-ethylheptyl)-2-methoxybenzene has a molecular weight of 268.83 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-ethylheptyl)-2-methoxybenzene is sourced from PubChem (CID 63544392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).