1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene

C17H19ClO — CID 112501878

IUPAC1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene
SMILESCCc1cccc(OC(CCCl)c2ccccc2)c1
InChIInChI=1S/C17H19ClO/c1-2-14-7-6-10-16(13-14)19-17(11-12-18)15-8-4-3-5-9-15/h3-10,13,17H,2,11-12H2,1H3
InChIKeyRYZHLLUTPQWZKB-UHFFFAOYSA-N
MW274.79 g/mol
LogP5.00
Rot. Bonds6

About 1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene

1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene (PubChem CID 112501878) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene.

Molecular Properties

Compound Name1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene
PubChem CID112501878
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene
SMILESCCc1cccc(OC(CCCl)c2ccccc2)c1
InChIInChI=1S/C17H19ClO/c1-2-14-7-6-10-16(13-14)19-17(11-12-18)15-8-4-3-5-9-15/h3-10,13,17H,2,11-12H2,1H3
InChIKeyRYZHLLUTPQWZKB-UHFFFAOYSA-N
XLogP5.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[(1R)-3-chloro-1-phenoxypropyl]benzene
CID 39380952
1-(3-ethylphenoxy)ethanol
CID 66709778
1-[(1S)-3-chloro-1-phenoxypropyl]-4-fluorobenzene
CID 39364379
2-(3-ethylphenoxy)-2-(4-fluorophenyl)ethanamine
CID 55015460
1-(chloromethyl)-3-(1-phenylethoxy)benzene
CID 175182456
4-(3-chloro-1-phenylpropoxy)benzoyl chloride
CID 18677834
3-(4-ethylphenoxy)-3-phenylpropan-1-amine
CID 112501685
cumene;ethane;1-ethyl-3-methoxybenzene
CID 171630693
3-(3-ethylphenoxy)-1-phenylpropan-1-ol
CID 116693327
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
1-(3-chloro-1-phenylpropoxy)-2-methylbenzene
CID 14054163

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene?
The IUPAC name of 1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene (CID 112501878) is 1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene.
What is the SMILES notation for 1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene?
The canonical SMILES for 1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene is CCc1cccc(OC(CCCl)c2ccccc2)c1.
What is the InChIKey of 1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene?
The InChIKey is RYZHLLUTPQWZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/c1-2-14-7-6-10-16(13-14)19-17(11-12-18)15-8-4-3-5-9-15/h3-10,13,17H,2,11-12H2,1H3.
What are the key properties of 1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene?
1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene has a molecular weight of 274.79 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene is sourced from PubChem (CID 112501878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).