1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane

C35H34BrO2P — CID 88620751

IUPAC1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane
SMILESBrCc1ccccc1OCCCCOc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C17H19BrO2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-14-15-8-4-5-11-17(15)20-13-7-6-12-19-16-9-2-1-3-10-16/h1-15H;1-5,8-11H,6-7,12-14H2
InChIKeyUQYPQLHSIKXISE-UHFFFAOYSA-N
MW597.53 g/mol
LogP8.26
Rot. Bonds11

About 1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane

1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane (PubChem CID 88620751) has the molecular formula C35H34BrO2P and a molecular weight of 597.53 g/mol. Its IUPAC name is 1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane.

Molecular Properties

Compound Name1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane
PubChem CID88620751
Molecular FormulaC35H34BrO2P
Molecular Weight597.53 g/mol
Exact Mass596.15
IUPAC Name1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane
SMILESBrCc1ccccc1OCCCCOc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C17H19BrO2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-14-15-8-4-5-11-17(15)20-13-7-6-12-19-16-9-2-1-3-10-16/h1-15H;1-5,8-11H,6-7,12-14H2
InChIKeyUQYPQLHSIKXISE-UHFFFAOYSA-N
XLogP8.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 58.26
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
2-[2-(4-phenoxybutoxy)phenyl]acetic acid
CID 154276164
1-bromo-2-(4-phenoxybutoxy)benzene
CID 54285155
1-(bromomethyl)-2-propoxybenzene
CID 43141572
1-(bromomethyl)-2-(10,10-difluorodecoxy)benzene
CID 152671915
2-[2-(3-phenoxypropoxy)phenyl]ethanol
CID 107258184
1-(bromomethyl)-2-(3-methylbutoxy)benzene
CID 43141565
1-methoxy-2-(4-phenoxybutoxy)benzene
CID 2252132
1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314
1-(bromomethyl)-2-methylbenzene;triphenylphosphane
CID 87416948
1-(bromomethyl)-2-(3,3,3-trifluoropropoxy)benzene
CID 64567747
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane?
The IUPAC name of 1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane (CID 88620751) is 1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane.
What is the SMILES notation for 1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane?
The canonical SMILES for 1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane is BrCc1ccccc1OCCCCOc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane?
The InChIKey is UQYPQLHSIKXISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C17H19BrO2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;18-14-15-8-4-5-11-17(15)20-13-7-6-12-19-16-9-2-1-3-10-16/h1-15H;1-5,8-11H,6-7,12-14H2.
What are the key properties of 1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane?
1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane has a molecular weight of 597.53 g/mol, XLogP of 8.26, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-(4-phenoxybutoxy)benzene;triphenylphosphane is sourced from PubChem (CID 88620751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).