1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone

C21H25BrO3 — CID 13368603

IUPAC1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(OCc2ccc(CCCBr)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H25BrO3/c1-3-5-19-20(12-11-18(15(2)23)21(19)24)25-14-17-9-7-16(8-10-17)6-4-13-22/h7-12,24H,3-6,13-14H2,1-2H3
InChIKeyHXLWEDJWPJODBT-UHFFFAOYSA-N
MW405.33 g/mol
LogP5.45
Rot. Bonds9

About 1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone

1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone (PubChem CID 13368603) has the molecular formula C21H25BrO3 and a molecular weight of 405.33 g/mol. Its IUPAC name is 1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
PubChem CID13368603
Molecular FormulaC21H25BrO3
Molecular Weight405.33 g/mol
Exact Mass404.10
IUPAC Name1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(OCc2ccc(CCCBr)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C21H25BrO3/c1-3-5-19-20(12-11-18(15(2)23)21(19)24)25-14-17-9-7-16(8-10-17)6-4-13-22/h7-12,24H,3-6,13-14H2,1-2H3
InChIKeyHXLWEDJWPJODBT-UHFFFAOYSA-N
XLogP5.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
CID 19876974
4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid
CID 11620001
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599579
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone?
The IUPAC name of 1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone (CID 13368603) is 1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone is CCCc1c(OCc2ccc(CCCBr)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone?
The InChIKey is HXLWEDJWPJODBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO3/c1-3-5-19-20(12-11-18(15(2)23)21(19)24)25-14-17-9-7-16(8-10-17)6-4-13-22/h7-12,24H,3-6,13-14H2,1-2H3.
What are the key properties of 1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone?
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone has a molecular weight of 405.33 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone is sourced from PubChem (CID 13368603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).