bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone

C27H30O5 — CID 121309000

IUPACbis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone
SMILESC=C(C)C(=C)OCCOc1ccc(C(=O)c2ccc(OCCOC(=C)C(=C)C)cc2)cc1
InChIInChI=1S/C27H30O5/c1-19(2)21(5)29-15-17-31-25-11-7-23(8-12-25)27(28)24-9-13-26(14-10-24)32-18-16-30-22(6)20(3)4/h7-14H,1,3,5-6,15-18H2,2,4H3
InChIKeyZGLNEYDPQUNHPX-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.89
Rot. Bonds14

About bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone

bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone (PubChem CID 121309000) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone.

Molecular Properties

Compound Namebis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone
PubChem CID121309000
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Namebis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone
SMILESC=C(C)C(=C)OCCOc1ccc(C(=O)c2ccc(OCCOC(=C)C(=C)C)cc2)cc1
InChIInChI=1S/C27H30O5/c1-19(2)21(5)29-15-17-31-25-11-7-23(8-12-25)27(28)24-9-13-26(14-10-24)32-18-16-30-22(6)20(3)4/h7-14H,1,3,5-6,15-18H2,2,4H3
InChIKeyZGLNEYDPQUNHPX-UHFFFAOYSA-N
XLogP5.89
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-methylbenzoyl)phenoxy]ethyl acetate
CID 141354412
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
2-(4-prop-1-en-2-ylphenoxy)ethyl carbamate
CID 19792877
2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 146512335
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251
[4-(2-hydroxyethoxy)phenyl]-(4-methoxyphenyl)methanone
CID 66778395
2-(4-benzoyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 89363324
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride
CID 58879296
2-[2-(4-prop-1-en-2-ylphenoxy)ethoxy]ethyl prop-2-enoate
CID 163299706
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 130395135
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305

Frequently Asked Questions

What is the IUPAC name of bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone?
The IUPAC name of bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone (CID 121309000) is bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone.
What is the SMILES notation for bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone?
The canonical SMILES for bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone is C=C(C)C(=C)OCCOc1ccc(C(=O)c2ccc(OCCOC(=C)C(=C)C)cc2)cc1.
What is the InChIKey of bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone?
The InChIKey is ZGLNEYDPQUNHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O5/c1-19(2)21(5)29-15-17-31-25-11-7-23(8-12-25)27(28)24-9-13-26(14-10-24)32-18-16-30-22(6)20(3)4/h7-14H,1,3,5-6,15-18H2,2,4H3.
What are the key properties of bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone?
bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone has a molecular weight of 434.53 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone is sourced from PubChem (CID 121309000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).