1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene

C24H33BrO2 — CID 101207544

IUPAC1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene
SMILESCCCCCCCCCCOc1cc(CBr)cc(OCc2ccccc2)c1
InChIInChI=1S/C24H33BrO2/c1-2-3-4-5-6-7-8-12-15-26-23-16-22(19-25)17-24(18-23)27-20-21-13-10-9-11-14-21/h9-11,13-14,16-18H,2-8,12,15,19-20H2,1H3
InChIKeyDBKDAPVIBBMTRH-UHFFFAOYSA-N
MW433.43 g/mol
LogP7.68
Rot. Bonds14

About 1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene

1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene (PubChem CID 101207544) has the molecular formula C24H33BrO2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene
PubChem CID101207544
Molecular FormulaC24H33BrO2
Molecular Weight433.43 g/mol
Exact Mass432.17
IUPAC Name1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene
SMILESCCCCCCCCCCOc1cc(CBr)cc(OCc2ccccc2)c1
InChIInChI=1S/C24H33BrO2/c1-2-3-4-5-6-7-8-12-15-26-23-16-22(19-25)17-24(18-23)27-20-21-13-10-9-11-14-21/h9-11,13-14,16-18H,2-8,12,15,19-20H2,1H3
InChIKeyDBKDAPVIBBMTRH-UHFFFAOYSA-N
XLogP7.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 57.68
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

phenoxymethylbenzene;tetradecane
CID 175006528
1-[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-3-[[3-[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]-5-[[3-[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-[(3-methyl-5-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]-5-(bromomethyl)benzene
CID 58661558
2,4-bis(phenylmethoxy)-1-undecoxybenzene
CID 172808268
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
butoxybenzene;1-butoxy-2-phenylmethoxybenzene;1-hexoxy-2-phenylmethoxybenzene;pentoxybenzene;1-pentoxy-2-phenylmethoxybenzene
CID 123962900
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
CID 134929469
4-[[3-(bromomethyl)-5-phenylmethoxyphenoxy]methyl]benzonitrile
CID 19995075
(2R)-1-[3,5-bis(phenylmethoxy)phenyl]heptan-2-ol
CID 10982342
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene?
The IUPAC name of 1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene (CID 101207544) is 1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene.
What is the SMILES notation for 1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene?
The canonical SMILES for 1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene is CCCCCCCCCCOc1cc(CBr)cc(OCc2ccccc2)c1.
What is the InChIKey of 1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene?
The InChIKey is DBKDAPVIBBMTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrO2/c1-2-3-4-5-6-7-8-12-15-26-23-16-22(19-25)17-24(18-23)27-20-21-13-10-9-11-14-21/h9-11,13-14,16-18H,2-8,12,15,19-20H2,1H3.
What are the key properties of 1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene?
1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene has a molecular weight of 433.43 g/mol, XLogP of 7.68, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-decoxy-5-phenylmethoxybenzene is sourced from PubChem (CID 101207544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).