3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one

C23H27BrO3 — CID 4191103

IUPAC3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(C(=O)C=Cc2ccc(Br)cc2)cc1OCCCC
InChIInChI=1S/C23H27BrO3/c1-3-5-15-26-22-14-10-19(17-23(22)27-16-6-4-2)21(25)13-9-18-7-11-20(24)12-8-18/h7-14,17H,3-6,15-16H2,1-2H3
InChIKeyAUVKENHAIMCNGZ-UHFFFAOYSA-N
MW431.37 g/mol
LogP6.70
Rot. Bonds11

About 3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one

3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one (PubChem CID 4191103) has the molecular formula C23H27BrO3 and a molecular weight of 431.37 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one
PubChem CID4191103
Molecular FormulaC23H27BrO3
Molecular Weight431.37 g/mol
Exact Mass430.11
IUPAC Name3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(C(=O)C=Cc2ccc(Br)cc2)cc1OCCCC
InChIInChI=1S/C23H27BrO3/c1-3-5-15-26-22-14-10-19(17-23(22)27-16-6-4-2)21(25)13-9-18-7-11-20(24)12-8-18/h7-14,17H,3-6,15-16H2,1-2H3
InChIKeyAUVKENHAIMCNGZ-UHFFFAOYSA-N
XLogP6.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
2-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448678
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828888
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
4-bromo-1,2-dibutoxybenzene
CID 10870333
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one (CID 4191103) is 3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one is CCCCOc1ccc(C(=O)C=Cc2ccc(Br)cc2)cc1OCCCC.
What is the InChIKey of 3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one?
The InChIKey is AUVKENHAIMCNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrO3/c1-3-5-15-26-22-14-10-19(17-23(22)27-16-6-4-2)21(25)13-9-18-7-11-20(24)12-8-18/h7-14,17H,3-6,15-16H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one?
3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one has a molecular weight of 431.37 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4191103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).