4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene

C41H59ClO4 — CID 58627192

IUPAC4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene
SMILESCCCCCCCCCCOc1ccc(COc2ccc(CCl)cc2OCc2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C41H59ClO4/c1-3-5-7-9-11-13-15-17-29-43-38-24-19-35(20-25-38)33-45-40-28-23-37(32-42)31-41(40)46-34-36-21-26-39(27-22-36)44-30-18-16-14-12-10-8-6-4-2/h19-28,31H,3-18,29-30,32-34H2,1-2H3
InChIKeyGTEPQOCIOGPDQG-UHFFFAOYSA-N
MW651.37 g/mol
LogP12.62
Rot. Bonds27

About 4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene

4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene (PubChem CID 58627192) has the molecular formula C41H59ClO4 and a molecular weight of 651.37 g/mol. Its IUPAC name is 4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene.

Molecular Properties

Compound Name4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene
PubChem CID58627192
Molecular FormulaC41H59ClO4
Molecular Weight651.37 g/mol
Exact Mass650.41
IUPAC Name4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene
SMILESCCCCCCCCCCOc1ccc(COc2ccc(CCl)cc2OCc2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C41H59ClO4/c1-3-5-7-9-11-13-15-17-29-43-38-24-19-35(20-25-38)33-45-40-28-23-37(32-42)31-41(40)46-34-36-21-26-39(27-22-36)44-30-18-16-14-12-10-8-6-4-2/h19-28,31H,3-18,29-30,32-34H2,1-2H3
InChIKeyGTEPQOCIOGPDQG-UHFFFAOYSA-N
XLogP12.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.37
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-ethoxy-1-heptoxybenzene
CID 43129653
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
1-(chloromethyl)-4-(4-decoxyphenyl)benzene
CID 14794612
2,4-bis(phenylmethoxy)-1-undecoxybenzene
CID 172808268
butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900
4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoic acid
CID 102089422
1,2,4-tris[[4-(6-prop-1-enoxydodecoxy)phenyl]methoxy]benzene
CID 162126660
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene?
The IUPAC name of 4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene (CID 58627192) is 4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene.
What is the SMILES notation for 4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene?
The canonical SMILES for 4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene is CCCCCCCCCCOc1ccc(COc2ccc(CCl)cc2OCc2ccc(OCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene?
The InChIKey is GTEPQOCIOGPDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59ClO4/c1-3-5-7-9-11-13-15-17-29-43-38-24-19-35(20-25-38)33-45-40-28-23-37(32-42)31-41(40)46-34-36-21-26-39(27-22-36)44-30-18-16-14-12-10-8-6-4-2/h19-28,31H,3-18,29-30,32-34H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene?
4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene has a molecular weight of 651.37 g/mol, XLogP of 12.62, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1,2-bis[(4-decoxyphenyl)methoxy]benzene is sourced from PubChem (CID 58627192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).