5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene

C14H20BrClO2 — CID 43324495

IUPAC5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
SMILESCCCCCCOc1c(Cl)cc(CBr)cc1OC
InChIInChI=1S/C14H20BrClO2/c1-3-4-5-6-7-18-14-12(16)8-11(10-15)9-13(14)17-2/h8-9H,3-7,10H2,1-2H3
InChIKeyMNFCDPBRLJNXNQ-UHFFFAOYSA-N
MW335.67 g/mol
LogP5.20
Rot. Bonds8

About 5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene

5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene (PubChem CID 43324495) has the molecular formula C14H20BrClO2 and a molecular weight of 335.67 g/mol. Its IUPAC name is 5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene.

Molecular Properties

Compound Name5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
PubChem CID43324495
Molecular FormulaC14H20BrClO2
Molecular Weight335.67 g/mol
Exact Mass334.03
IUPAC Name5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
SMILESCCCCCCOc1c(Cl)cc(CBr)cc1OC
InChIInChI=1S/C14H20BrClO2/c1-3-4-5-6-7-18-14-12(16)8-11(10-15)9-13(14)17-2/h8-9H,3-7,10H2,1-2H3
InChIKeyMNFCDPBRLJNXNQ-UHFFFAOYSA-N
XLogP5.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.67
LogP ≤ 55.20
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

5-(bromomethyl)-1-chloro-3-methoxy-2-octoxybenzene
CID 43324494
1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine
CID 43276494
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
1-(bromomethyl)-5-chloro-2-hexoxy-3-methoxybenzene
CID 113438868
3-chloro-4-hexoxy-5-methoxybenzoyl chloride
CID 10063669
3-chloro-4-hexoxy-5-methoxybenzenecarbothioamide
CID 20992023
4-(bromomethyl)-2-hexoxy-1-methoxybenzene
CID 43141756
5-(bromomethyl)-1-methyl-2,3-dioctadecoxybenzene
CID 68925846
(4-heptoxy-3,5-dimethoxyphenyl)methanol
CID 43516772
[4-(2-butoxyethoxy)-3-chloro-5-methoxyphenyl]methanamine
CID 61483236
[3-chloro-5-methoxy-4-(4-methoxybutoxy)phenyl]methanol
CID 113436945
5-(bromomethyl)-1,3-dimethyl-2-nonoxybenzene
CID 63534828

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene?
The IUPAC name of 5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene (CID 43324495) is 5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene.
What is the SMILES notation for 5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene?
The canonical SMILES for 5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene is CCCCCCOc1c(Cl)cc(CBr)cc1OC.
What is the InChIKey of 5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene?
The InChIKey is MNFCDPBRLJNXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO2/c1-3-4-5-6-7-18-14-12(16)8-11(10-15)9-13(14)17-2/h8-9H,3-7,10H2,1-2H3.
What are the key properties of 5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene?
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene has a molecular weight of 335.67 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene is sourced from PubChem (CID 43324495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).