4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one

C14H15BrO3 — CID 125485318

IUPAC4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one
SMILESCC(=O)C=C(O)c1ccc(Br)c(OCC2CC2)c1
InChIInChI=1S/C14H15BrO3/c1-9(16)6-13(17)11-4-5-12(15)14(7-11)18-8-10-2-3-10/h4-7,10,17H,2-3,8H2,1H3
InChIKeyDDQPOQMXNFJZNT-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.73
Rot. Bonds5

About 4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one

4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one (PubChem CID 125485318) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one
PubChem CID125485318
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Name4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one
SMILESCC(=O)C=C(O)c1ccc(Br)c(OCC2CC2)c1
InChIInChI=1S/C14H15BrO3/c1-9(16)6-13(17)11-4-5-12(15)14(7-11)18-8-10-2-3-10/h4-7,10,17H,2-3,8H2,1H3
InChIKeyDDQPOQMXNFJZNT-UHFFFAOYSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-bromo-4-(cyclopentylmethoxy)phenyl]ethanone
CID 66322201
3-bromo-4-(cyclopropylmethoxy)benzamide
CID 138985778
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
(Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one
CID 59982742
(E)-3-[4-bromo-3-(cyclopropylmethoxy)phenyl]prop-2-en-1-amine
CID 117453223
1-[4-bromo-3-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 117459052
5-bromo-4-(cyclopropylmethoxy)-2-methylpyridine
CID 144638458
4-bromo-2-(cyclopropylmethoxy)benzoic acid
CID 60763604
6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid
CID 117484659
4-(cyclopropylmethoxy)-3-sulfamoylbenzoic acid
CID 43560583
2,4-bis[3-bromo-4-(cyclopropylmethoxy)phenyl]pentan-3-one
CID 150261941
1-[2-bromo-4-(cyclopropylmethoxy)-5-methoxyphenyl]propan-2-one
CID 117498472

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one?
The IUPAC name of 4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one (CID 125485318) is 4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one?
The canonical SMILES for 4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one is CC(=O)C=C(O)c1ccc(Br)c(OCC2CC2)c1.
What is the InChIKey of 4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one?
The InChIKey is DDQPOQMXNFJZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-9(16)6-13(17)11-4-5-12(15)14(7-11)18-8-10-2-3-10/h4-7,10,17H,2-3,8H2,1H3.
What are the key properties of 4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one?
4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one has a molecular weight of 311.18 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 125485318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).