[4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone

C19H17BrO3 — CID 53312176

IUPAC[4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1ccc(C(=O)c2ccc(OCCCBr)cc2)cc1
InChIInChI=1S/C19H17BrO3/c1-2-13-22-17-8-4-15(5-9-17)19(21)16-6-10-18(11-7-16)23-14-3-12-20/h1,4-11H,3,12-14H2
InChIKeyAOSCIQCHAXLGQI-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.09
Rot. Bonds8

About [4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone

[4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone (PubChem CID 53312176) has the molecular formula C19H17BrO3 and a molecular weight of 373.25 g/mol. Its IUPAC name is [4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone
PubChem CID53312176
Molecular FormulaC19H17BrO3
Molecular Weight373.25 g/mol
Exact Mass372.04
IUPAC Name[4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone
SMILESC#CCOc1ccc(C(=O)c2ccc(OCCCBr)cc2)cc1
InChIInChI=1S/C19H17BrO3/c1-2-13-22-17-8-4-15(5-9-17)19(21)16-6-10-18(11-7-16)23-14-3-12-20/h1,4-11H,3,12-14H2
InChIKeyAOSCIQCHAXLGQI-UHFFFAOYSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-iodopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 88929462
[4-(3-bromopropoxy)phenyl]-(4-hydroxyphenyl)methanone
CID 86044790
(4-hydroxyphenyl)-(4-prop-2-ynoxyphenyl)methanone
CID 46229706
[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 131801564
[4-(ethoxymethyl)phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 139459884
3-(4-prop-2-ynoxybenzoyl)benzoyl chloride
CID 170346190
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886
4-(3-bromopropoxy)-N-methylbenzamide
CID 82110408
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
1-(5-chloropent-4-ynoxy)-4-prop-2-ynoxybenzene
CID 71409027
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone?
The IUPAC name of [4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone (CID 53312176) is [4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone.
What is the SMILES notation for [4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone?
The canonical SMILES for [4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone is C#CCOc1ccc(C(=O)c2ccc(OCCCBr)cc2)cc1.
What is the InChIKey of [4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone?
The InChIKey is AOSCIQCHAXLGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO3/c1-2-13-22-17-8-4-15(5-9-17)19(21)16-6-10-18(11-7-16)23-14-3-12-20/h1,4-11H,3,12-14H2.
What are the key properties of [4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone?
[4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone has a molecular weight of 373.25 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromopropoxy)phenyl]-(4-prop-2-ynoxyphenyl)methanone is sourced from PubChem (CID 53312176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).