4-(chloromethyl)-2-ethoxy-1-heptoxybenzene

C16H25ClO2 — CID 43129653

IUPAC4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
SMILESCCCCCCCOc1ccc(CCl)cc1OCC
InChIInChI=1S/C16H25ClO2/c1-3-5-6-7-8-11-19-15-10-9-14(13-17)12-16(15)18-4-2/h9-10,12H,3-8,11,13H2,1-2H3
InChIKeyMSBKVRMSQOOBHV-UHFFFAOYSA-N
MW284.83 g/mol
LogP5.17
Rot. Bonds10

About 4-(chloromethyl)-2-ethoxy-1-heptoxybenzene

4-(chloromethyl)-2-ethoxy-1-heptoxybenzene (PubChem CID 43129653) has the molecular formula C16H25ClO2 and a molecular weight of 284.83 g/mol. Its IUPAC name is 4-(chloromethyl)-2-ethoxy-1-heptoxybenzene.

Molecular Properties

Compound Name4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
PubChem CID43129653
Molecular FormulaC16H25ClO2
Molecular Weight284.83 g/mol
Exact Mass284.15
IUPAC Name4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
SMILESCCCCCCCOc1ccc(CCl)cc1OCC
InChIInChI=1S/C16H25ClO2/c1-3-5-6-7-8-11-19-15-10-9-14(13-17)12-16(15)18-4-2/h9-10,12H,3-8,11,13H2,1-2H3
InChIKeyMSBKVRMSQOOBHV-UHFFFAOYSA-N
XLogP5.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.83
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
4-(chloromethyl)-1,2-diethoxybenzene
CID 2434831
4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene
CID 58627192
1-(3-ethoxy-4-hexoxyphenyl)propan-2-amine
CID 60906663
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806
[3,4-di(nonoxy)phenyl]methanol
CID 143615493
1-(3-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 54929069
2-(3-ethoxy-4-pentoxyphenyl)acetic acid
CID 7139429
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
N-[(3-ethoxy-4-hexoxyphenyl)methyl]cyclopropanamine
CID 43278209

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-ethoxy-1-heptoxybenzene?
The IUPAC name of 4-(chloromethyl)-2-ethoxy-1-heptoxybenzene (CID 43129653) is 4-(chloromethyl)-2-ethoxy-1-heptoxybenzene.
What is the SMILES notation for 4-(chloromethyl)-2-ethoxy-1-heptoxybenzene?
The canonical SMILES for 4-(chloromethyl)-2-ethoxy-1-heptoxybenzene is CCCCCCCOc1ccc(CCl)cc1OCC.
What is the InChIKey of 4-(chloromethyl)-2-ethoxy-1-heptoxybenzene?
The InChIKey is MSBKVRMSQOOBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO2/c1-3-5-6-7-8-11-19-15-10-9-14(13-17)12-16(15)18-4-2/h9-10,12H,3-8,11,13H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-ethoxy-1-heptoxybenzene?
4-(chloromethyl)-2-ethoxy-1-heptoxybenzene has a molecular weight of 284.83 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-ethoxy-1-heptoxybenzene is sourced from PubChem (CID 43129653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).