[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate

C21H25ClO2 — CID 59749655

IUPAC[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate
SMILESCCC(CC(C)c1ccc(OC(C)=O)cc1)c1ccc(CCl)cc1
InChIInChI=1S/C21H25ClO2/c1-4-18(20-7-5-17(14-22)6-8-20)13-15(2)19-9-11-21(12-10-19)24-16(3)23/h5-12,15,18H,4,13-14H2,1-3H3
InChIKeyCXSUHGFVVRILRN-UHFFFAOYSA-N
MW344.88 g/mol
LogP6.04
Rot. Bonds7

About [4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate

[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate (PubChem CID 59749655) has the molecular formula C21H25ClO2 and a molecular weight of 344.88 g/mol. Its IUPAC name is [4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate
PubChem CID59749655
Molecular FormulaC21H25ClO2
Molecular Weight344.88 g/mol
Exact Mass344.15
IUPAC Name[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate
SMILESCCC(CC(C)c1ccc(OC(C)=O)cc1)c1ccc(CCl)cc1
InChIInChI=1S/C21H25ClO2/c1-4-18(20-7-5-17(14-22)6-8-20)13-15(2)19-9-11-21(12-10-19)24-16(3)23/h5-12,15,18H,4,13-14H2,1-3H3
InChIKeyCXSUHGFVVRILRN-UHFFFAOYSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.88
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
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[4-(1-bromo-3-phenylbutyl)phenyl] acetate
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[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
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1-[[4-[4-[4-(chloromethyl)phenyl]-6-phenyloctan-2-yl]phenyl]methyl]pyridin-1-ium
CID 58454581
1-butan-2-yl-4-[5-(4-pentan-3-ylphenyl)hexan-3-yl]benzene
CID 54004386
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
1-methoxy-4-(4-phenylhexan-2-yl)benzene
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[4-(3-methyl-2-oxobutyl)phenyl] acetate
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[4-(2-chloroethyl)phenyl] acetate
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[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
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4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate?
The IUPAC name of [4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate (CID 59749655) is [4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate?
The canonical SMILES for [4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate is CCC(CC(C)c1ccc(OC(C)=O)cc1)c1ccc(CCl)cc1.
What is the InChIKey of [4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate?
The InChIKey is CXSUHGFVVRILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO2/c1-4-18(20-7-5-17(14-22)6-8-20)13-15(2)19-9-11-21(12-10-19)24-16(3)23/h5-12,15,18H,4,13-14H2,1-3H3.
What are the key properties of [4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate?
[4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate has a molecular weight of 344.88 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl] acetate is sourced from PubChem (CID 59749655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).