3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol

C18H21ClO2 — CID 114495970

IUPAC3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClO2/c1-3-18(20,4-2)13-21-17-11-10-15(12-16(17)19)14-8-6-5-7-9-14/h5-12,20H,3-4,13H2,1-2H3
InChIKeyBGIXDKNXXWZABB-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.94
Rot. Bonds6

About 3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol

3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol (PubChem CID 114495970) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is 3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol
PubChem CID114495970
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Name3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C18H21ClO2/c1-3-18(20,4-2)13-21-17-11-10-15(12-16(17)19)14-8-6-5-7-9-14/h5-12,20H,3-4,13H2,1-2H3
InChIKeyBGIXDKNXXWZABB-UHFFFAOYSA-N
XLogP4.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-phenylphenoxy)methyl]pentan-3-ol
CID 114496033
2-(2-chloro-4-phenylphenoxy)-N-methylacetamide
CID 17466417
5-(2-chloro-4-phenylphenoxy)pentan-2-one
CID 62029499
2-chloro-1-(6-chlorohexoxy)-4-phenylbenzene
CID 63499479
N-(2-amino-2-methylpropyl)-2-(2-chloro-4-phenylphenoxy)acetamide;hydrochloride
CID 119627165
2-(2-chloro-4-phenylphenoxy)-1-(2,4,5-trimethylphenyl)ethanone
CID 7652853
1-(2,4-dichlorophenoxy)-2-phenylpropan-2-ol
CID 62373347
N-[2-(2-chloro-4-phenylphenoxy)ethyl]butan-1-amine
CID 63506720
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(2-chloro-4-phenylphenoxy)acetate
CID 8546642
3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile
CID 43367426
1-(3-azidopropoxy)-2-chloro-4-phenylbenzene
CID 63464160
N-(2-chloro-4-phenylphenoxy)-2-methylpropan-2-amine
CID 90125094

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol?
The IUPAC name of 3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol (CID 114495970) is 3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol?
The canonical SMILES for 3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol is CCC(O)(CC)COc1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol?
The InChIKey is BGIXDKNXXWZABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO2/c1-3-18(20,4-2)13-21-17-11-10-15(12-16(17)19)14-8-6-5-7-9-14/h5-12,20H,3-4,13H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol?
3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol has a molecular weight of 304.82 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol is sourced from PubChem (CID 114495970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).