2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one

C25H28Br2O3 — CID 150261941

IUPAC2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(OCC2CC2)c(Br)c1)c1ccc(OCC2CC2)c(Br)c1
InChIInChI=1S/C25H28Br2O3/c1-15(19-7-9-23(21(26)11-19)29-13-17-3-4-17)25(28)16(2)20-8-10-24(22(27)12-20)30-14-18-5-6-18/h7-12,15-18H,3-6,13-14H2,1-2H3
InChIKeyGBSXANJIVXWQLU-UHFFFAOYSA-N
MW536.30 g/mol
LogP7.27
Rot. Bonds10

About 2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one

2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one (PubChem CID 150261941) has the molecular formula C25H28Br2O3 and a molecular weight of 536.30 g/mol. Its IUPAC name is 2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one
PubChem CID150261941
Molecular FormulaC25H28Br2O3
Molecular Weight536.30 g/mol
Exact Mass534.04
IUPAC Name2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1ccc(OCC2CC2)c(Br)c1)c1ccc(OCC2CC2)c(Br)c1
InChIInChI=1S/C25H28Br2O3/c1-15(19-7-9-23(21(26)11-19)29-13-17-3-4-17)25(28)16(2)20-8-10-24(22(27)12-20)30-14-18-5-6-18/h7-12,15-18H,3-6,13-14H2,1-2H3
InChIKeyGBSXANJIVXWQLU-UHFFFAOYSA-N
XLogP7.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.30
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-bromo-4-(cyclohexylmethoxy)phenyl]propanoate
CID 22558638
3-bromo-4-(cyclopropylmethoxy)benzamide
CID 138985778
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009
1-[3-bromo-4-(cyclopentylmethoxy)phenyl]ethanone
CID 66322201
tert-butyl 3-[[2-bromo-4-(difluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 165416742
2-[3-chloro-4-(cyclopropylmethoxy)phenyl]propanoic acid;(2S)-2,6-diaminohexanoic acid
CID 3047194
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine
CID 86320096
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]piperidine
CID 86322062
2-bromo-1-(cyclopropylmethoxy)-4-(methylsulfanylmethyl)benzene
CID 139341709
2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117340664
2-bromo-1-(cyclopropylmethoxy)-4-ethynylbenzene
CID 138985603
2-(2-bromo-4-propan-2-ylphenoxy)-N-cyclopentylacetamide
CID 893611

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one (CID 150261941) is 2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one is CC(C(=O)C(C)c1ccc(OCC2CC2)c(Br)c1)c1ccc(OCC2CC2)c(Br)c1.
What is the InChIKey of 2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one?
The InChIKey is GBSXANJIVXWQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Br2O3/c1-15(19-7-9-23(21(26)11-19)29-13-17-3-4-17)25(28)16(2)20-8-10-24(22(27)12-20)30-14-18-5-6-18/h7-12,15-18H,3-6,13-14H2,1-2H3.
What are the key properties of 2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one?
2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one has a molecular weight of 536.30 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one is sourced from PubChem (CID 150261941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).