1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene

C27H31BrO3 — CID 53483706

IUPAC1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(Br)c(CCc2ccc(OC(C)C)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C27H31BrO3/c1-19(2)30-24-13-14-25(28)23(17-24)12-10-21-11-15-26(31-20(3)4)27(16-21)29-18-22-8-6-5-7-9-22/h5-9,11,13-17,19-20H,10,12,18H2,1-4H3
InChIKeyUSDGQBLMQYURTK-UHFFFAOYSA-N
MW483.45 g/mol
LogP7.39
Rot. Bonds10

About 1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene

1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene (PubChem CID 53483706) has the molecular formula C27H31BrO3 and a molecular weight of 483.45 g/mol. Its IUPAC name is 1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene
PubChem CID53483706
Molecular FormulaC27H31BrO3
Molecular Weight483.45 g/mol
Exact Mass482.15
IUPAC Name1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene
SMILESCC(C)Oc1ccc(Br)c(CCc2ccc(OC(C)C)c(OCc3ccccc3)c2)c1
InChIInChI=1S/C27H31BrO3/c1-19(2)30-24-13-14-25(28)23(17-24)12-10-21-11-15-26(31-20(3)4)27(16-21)29-18-22-8-6-5-7-9-22/h5-9,11,13-17,19-20H,10,12,18H2,1-4H3
InChIKeyUSDGQBLMQYURTK-UHFFFAOYSA-N
XLogP7.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.45
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-2-[(E)-2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethenyl]-4-propan-2-yloxybenzene
CID 53483705
1-bromo-4-phenylmethoxy-2-propylbenzene
CID 58754092
2-chloro-4-phenylmethoxy-1-propan-2-yloxybenzene
CID 50888763
1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184
1-[2,5-bis(phenylmethoxy)phenyl]propan-2-amine
CID 170864797
1-methyl-3-phenylmethoxy-2-propan-2-yloxybenzene
CID 174337570
4-bromo-3-phenylmethoxy-N-propan-2-ylbenzamide
CID 146673288
(4-phenylmethoxy-3-propan-2-ylphenyl) acetate
CID 19030080
1-(1-bromoethoxy)-2-phenylmethoxybenzene
CID 89045446
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
1-bromo-3-iodo-2-methyl-4-phenylmethoxybenzene
CID 134498356

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene?
The IUPAC name of 1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene (CID 53483706) is 1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene.
What is the SMILES notation for 1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene?
The canonical SMILES for 1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene is CC(C)Oc1ccc(Br)c(CCc2ccc(OC(C)C)c(OCc3ccccc3)c2)c1.
What is the InChIKey of 1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene?
The InChIKey is USDGQBLMQYURTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrO3/c1-19(2)30-24-13-14-25(28)23(17-24)12-10-21-11-15-26(31-20(3)4)27(16-21)29-18-22-8-6-5-7-9-22/h5-9,11,13-17,19-20H,10,12,18H2,1-4H3.
What are the key properties of 1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene?
1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene has a molecular weight of 483.45 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(3-phenylmethoxy-4-propan-2-yloxyphenyl)ethyl]-4-propan-2-yloxybenzene is sourced from PubChem (CID 53483706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).