methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate

C15H15BrO3 — CID 139881325

IUPACmethyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)/C(Br)=C\C=C\c1ccccc1
InChIInChI=1S/C15H15BrO3/c1-18-11-13(15(17)19-2)14(16)10-6-9-12-7-4-3-5-8-12/h3-11H,1-2H3/b9-6+,13-11-,14-10+
InChIKeyRYLYHJGFRLORBQ-PHJFVHRVSA-N
MW323.19 g/mol
LogP3.68
Rot. Bonds5

About methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate

methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate (PubChem CID 139881325) has the molecular formula C15H15BrO3 and a molecular weight of 323.19 g/mol. Its IUPAC name is methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate
PubChem CID139881325
Molecular FormulaC15H15BrO3
Molecular Weight323.19 g/mol
Exact Mass322.02
IUPAC Namemethyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate
SMILESCO/C=C(C(=O)OC)/C(Br)=C\C=C\c1ccccc1
InChIInChI=1S/C15H15BrO3/c1-18-11-13(15(17)19-2)14(16)10-6-9-12-7-4-3-5-8-12/h3-11H,1-2H3/b9-6+,13-11-,14-10+
InChIKeyRYLYHJGFRLORBQ-PHJFVHRVSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 53.68
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate
CID 6510108
methyl (2E,3Z,5E)-2-(methoxymethylidene)-6-(3-methoxyphenyl)-3-methylhexa-3,5-dienoate
CID 6441226
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
(3Z,5E)-3-methoxy-6-phenylhexa-3,5-dien-2-one
CID 101120530
methyl (2E,4E)-2-(acetyloxymethyl)-5-phenylpenta-2,4-dienoate
CID 11402712
methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate
CID 6376749
methyl (2Z,3E,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
CID 19934941
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl (2E,4E)-5-(4-acetylphenyl)-2-phenylpenta-2,4-dienoate
CID 166438675
methyl (E,2E,3R,4S)-4-methoxy-2-(methoxymethylidene)-3-methyl-6-phenylhex-5-enoate
CID 132607498
bis(2-methylpropyl) 2-cinnamylidenepropanedioate
CID 3022515
[(1E)-4-bromo-4-fluorobuta-1,3-dienyl]benzene
CID 134853789

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate?
The IUPAC name of methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate (CID 139881325) is methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate?
The canonical SMILES for methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate is CO/C=C(C(=O)OC)/C(Br)=C\C=C\c1ccccc1.
What is the InChIKey of methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate?
The InChIKey is RYLYHJGFRLORBQ-PHJFVHRVSA-N. The full InChI is InChI=1S/C15H15BrO3/c1-18-11-13(15(17)19-2)14(16)10-6-9-12-7-4-3-5-8-12/h3-11H,1-2H3/b9-6+,13-11-,14-10+.
What are the key properties of methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate?
methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate has a molecular weight of 323.19 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E)-3-bromo-2-(methoxymethylidene)-6-phenylhexa-3,5-dienoate is sourced from PubChem (CID 139881325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).