1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene

C18H20Br2O — CID 172704493

IUPAC1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene
SMILESCCCc1c(Br)cccc1Oc1cccc(Br)c1CCC
InChIInChI=1S/C18H20Br2O/c1-3-7-13-15(19)9-5-11-17(13)21-18-12-6-10-16(20)14(18)8-4-2/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyDKBSCZKABASFFE-UHFFFAOYSA-N
MW412.17 g/mol
LogP6.91
Rot. Bonds6

About 1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene

1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene (PubChem CID 172704493) has the molecular formula C18H20Br2O and a molecular weight of 412.17 g/mol. Its IUPAC name is 1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene.

Molecular Properties

Compound Name1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene
PubChem CID172704493
Molecular FormulaC18H20Br2O
Molecular Weight412.17 g/mol
Exact Mass409.99
IUPAC Name1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene
SMILESCCCc1c(Br)cccc1Oc1cccc(Br)c1CCC
InChIInChI=1S/C18H20Br2O/c1-3-7-13-15(19)9-5-11-17(13)21-18-12-6-10-16(20)14(18)8-4-2/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyDKBSCZKABASFFE-UHFFFAOYSA-N
XLogP6.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.17
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

CID 160937062
CID 160937062
1-bromo-3-ethenyl-2-propylbenzene
CID 171086774
3-bromo-2-propylbenzamide
CID 69458474
2-butyl-1-(2-butyl-3-methylphenoxy)-3-methylbenzene
CID 175265756
1-bromo-2-(2-bromophenoxy)benzene
CID 3465096
3-methoxy-2-propylphenol
CID 10607156
2-(2-azidoethyl)-1-bromo-3-methoxybenzene
CID 151383343
2-[2-(2,3-dipropylphenoxy)phenyl]acetic acid
CID 21113142
1-(2-bromo-6-ethoxyphenyl)-N-methylmethanamine
CID 83899796
3-methoxy-2-propylaniline
CID 70555018
1-bromo-2,3-dipropoxybenzene
CID 91157628
1,3-di(pentadecoxy)-2-propylbenzene
CID 91341779

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene?
The IUPAC name of 1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene (CID 172704493) is 1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene.
What is the SMILES notation for 1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene?
The canonical SMILES for 1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene is CCCc1c(Br)cccc1Oc1cccc(Br)c1CCC.
What is the InChIKey of 1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene?
The InChIKey is DKBSCZKABASFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2O/c1-3-7-13-15(19)9-5-11-17(13)21-18-12-6-10-16(20)14(18)8-4-2/h5-6,9-12H,3-4,7-8H2,1-2H3.
What are the key properties of 1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene?
1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene has a molecular weight of 412.17 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-bromo-2-propylphenoxy)-2-propylbenzene is sourced from PubChem (CID 172704493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).