bromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol

C61H74Br2O4 — CID 159498866

IUPACbromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol
SMILESBrc1ccccc1.C.CC.CC.CC.CC.Cc1ccc(-c2ccccc2)c(OCc2ccccc2)c1.Cc1ccc(Br)c(OCc2ccccc2)c1.Oc1ccc(-c2ccccc2)c(O)c1
InChIInChI=1S/C20H18O.C14H13BrO.C12H10O2.C6H5Br.4C2H6.CH4/c1-16-12-13-19(18-10-6-3-7-11-18)20(14-16)21-15-17-8-4-2-5-9-17;1-11-7-8-13(15)14(9-11)16-10-12-5-3-2-4-6-12;13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;4*1-2;/h2-14H,15H2,1H3;2-9H,10H2,1H3;1-8,13-14H;1-5H;4*1-2H3;1H4
InChIKeyLZDAIWKNEOCUTN-UHFFFAOYSA-N
MW1031.07 g/mol
LogP19.53
Rot. Bonds8

About bromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol

bromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol (PubChem CID 159498866) has the molecular formula C61H74Br2O4 and a molecular weight of 1031.07 g/mol. Its IUPAC name is bromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol.

Molecular Properties

Compound Namebromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol
PubChem CID159498866
Molecular FormulaC61H74Br2O4
Molecular Weight1031.07 g/mol
Exact Mass1028.40
IUPAC Namebromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol
SMILESBrc1ccccc1.C.CC.CC.CC.CC.Cc1ccc(-c2ccccc2)c(OCc2ccccc2)c1.Cc1ccc(Br)c(OCc2ccccc2)c1.Oc1ccc(-c2ccccc2)c(O)c1
InChIInChI=1S/C20H18O.C14H13BrO.C12H10O2.C6H5Br.4C2H6.CH4/c1-16-12-13-19(18-10-6-3-7-11-18)20(14-16)21-15-17-8-4-2-5-9-17;1-11-7-8-13(15)14(9-11)16-10-12-5-3-2-4-6-12;13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;4*1-2;/h2-14H,15H2,1H3;2-9H,10H2,1H3;1-8,13-14H;1-5H;4*1-2H3;1H4
InChIKeyLZDAIWKNEOCUTN-UHFFFAOYSA-N
XLogP19.53
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.07
LogP ≤ 519.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol?
The IUPAC name of bromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol (CID 159498866) is bromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol.
What is the SMILES notation for bromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol?
The canonical SMILES for bromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol is Brc1ccccc1.C.CC.CC.CC.CC.Cc1ccc(-c2ccccc2)c(OCc2ccccc2)c1.Cc1ccc(Br)c(OCc2ccccc2)c1.Oc1ccc(-c2ccccc2)c(O)c1.
What is the InChIKey of bromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol?
The InChIKey is LZDAIWKNEOCUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O.C14H13BrO.C12H10O2.C6H5Br.4C2H6.CH4/c1-16-12-13-19(18-10-6-3-7-11-18)20(14-16)21-15-17-8-4-2-5-9-17;1-11-7-8-13(15)14(9-11)16-10-12-5-3-2-4-6-12;13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9;7-6-4-2-1-3-5-6;4*1-2;/h2-14H,15H2,1H3;2-9H,10H2,1H3;1-8,13-14H;1-5H;4*1-2H3;1H4.
What are the key properties of bromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol?
bromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol has a molecular weight of 1031.07 g/mol, XLogP of 19.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;1-bromo-4-methyl-2-phenylmethoxybenzene;ethane;methane;4-methyl-1-phenyl-2-phenylmethoxybenzene;4-phenylbenzene-1,3-diol is sourced from PubChem (CID 159498866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).