3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate

C31H28O6S — CID 155241932

IUPAC3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(SC(=O)/C=C/c3ccc(OC(=O)C=C)c(C)c3)cc2)cc1
InChIInChI=1S/C31H28O6S/c1-4-29(32)36-20-6-19-35-26-13-9-24(10-14-26)25-11-15-27(16-12-25)38-31(34)18-8-23-7-17-28(22(3)21-23)37-30(33)5-2/h4-5,7-18,21H,1-2,6,19-20H2,3H3/b18-8+
InChIKeySBXFYJLYMXXGOP-QGMBQPNBSA-N
MW528.63 g/mol
LogP6.58
Rot. Bonds12

About 3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate

3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate (PubChem CID 155241932) has the molecular formula C31H28O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is 3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate
PubChem CID155241932
Molecular FormulaC31H28O6S
Molecular Weight528.63 g/mol
Exact Mass528.16
IUPAC Name3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(SC(=O)/C=C/c3ccc(OC(=O)C=C)c(C)c3)cc2)cc1
InChIInChI=1S/C31H28O6S/c1-4-29(32)36-20-6-19-35-26-13-9-24(10-14-26)25-11-15-27(16-12-25)38-31(34)18-8-23-7-17-28(22(3)21-23)37-30(33)5-2/h4-5,7-18,21H,1-2,6,19-20H2,3H3/b18-8+
InChIKeySBXFYJLYMXXGOP-QGMBQPNBSA-N
XLogP6.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenoxy]propyl prop-2-enoate
CID 155241809
4-O-ethyl 1-O-[2-methyl-4-[(E)-3-oxo-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenoxy]prop-1-enyl]phenyl] 2-methylidenebutanedioate
CID 154624924
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 59734899
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
CID 155241570
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
4-[4-[3-[3-methoxy-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]sulfanyl-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
CID 123840228
[2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444516
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
2-[4-[4-[(E)-3-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]sulfanyl-3-oxoprop-1-enyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 155242065

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate?
The IUPAC name of 3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate (CID 155241932) is 3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(-c2ccc(SC(=O)/C=C/c3ccc(OC(=O)C=C)c(C)c3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate?
The InChIKey is SBXFYJLYMXXGOP-QGMBQPNBSA-N. The full InChI is InChI=1S/C31H28O6S/c1-4-29(32)36-20-6-19-35-26-13-9-24(10-14-26)25-11-15-27(16-12-25)38-31(34)18-8-23-7-17-28(22(3)21-23)37-30(33)5-2/h4-5,7-18,21H,1-2,6,19-20H2,3H3/b18-8+.
What are the key properties of 3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate?
3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate has a molecular weight of 528.63 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(E)-3-(3-methyl-4-prop-2-enoyloxyphenyl)prop-2-enoyl]sulfanylphenyl]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 155241932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).