2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal

C14H16Br2O2 — CID 79335525

IUPAC2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal
SMILESCCCOc1c(Br)cc(Br)cc1C=C(C=O)CC
InChIInChI=1S/C14H16Br2O2/c1-3-5-18-14-11(6-10(4-2)9-17)7-12(15)8-13(14)16/h6-9H,3-5H2,1-2H3
InChIKeyVBXWRYDNGVWLHT-UHFFFAOYSA-N
MW376.09 g/mol
LogP4.99
Rot. Bonds6

About 2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal

2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal (PubChem CID 79335525) has the molecular formula C14H16Br2O2 and a molecular weight of 376.09 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal
PubChem CID79335525
Molecular FormulaC14H16Br2O2
Molecular Weight376.09 g/mol
Exact Mass373.95
IUPAC Name2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal
SMILESCCCOc1c(Br)cc(Br)cc1C=C(C=O)CC
InChIInChI=1S/C14H16Br2O2/c1-3-5-18-14-11(6-10(4-2)9-17)7-12(15)8-13(14)16/h6-9H,3-5H2,1-2H3
InChIKeyVBXWRYDNGVWLHT-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.09
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2-propoxybenzaldehyde
CID 2167921
3-(3,5-dibromo-2-propoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334797
3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-enal
CID 79331302
(Z)-4-(3,5-dibromo-2-propoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103092906
3-(3,5-dibromo-2-propoxyphenyl)-N-ethylprop-2-en-1-amine
CID 79348115
1,5-dibromo-3-[(E)-2-nitroethenyl]-2-propoxybenzene
CID 55017468
1,5-dibromo-3-(2,2-dibromoethenyl)-2-ethoxybenzene
CID 130532004
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal
CID 79331096
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
3-(3,5-dibromo-2-ethoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334570
(Z)-3-(3-bromo-5-chloro-2-propoxyphenyl)-2-phenylprop-2-enoic acid
CID 22687633
N-[(3,5-dibromo-2-ethoxyphenyl)methylidene]hydroxylamine
CID 75574757

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal?
The IUPAC name of 2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal (CID 79335525) is 2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal.
What is the SMILES notation for 2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal?
The canonical SMILES for 2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal is CCCOc1c(Br)cc(Br)cc1C=C(C=O)CC.
What is the InChIKey of 2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal?
The InChIKey is VBXWRYDNGVWLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O2/c1-3-5-18-14-11(6-10(4-2)9-17)7-12(15)8-13(14)16/h6-9H,3-5H2,1-2H3.
What are the key properties of 2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal?
2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal has a molecular weight of 376.09 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-propoxyphenyl)methylidene]butanal is sourced from PubChem (CID 79335525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).