[4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate

C31H32O5 — CID 134186879

IUPAC[4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate
SMILESC=CC(=O)OCCCOC(/C=C\C(=C)C(=O)Oc1ccc(C#Cc2ccc(CC)cc2)cc1C)=C/C
InChIInChI=1S/C31H32O5/c1-6-25-11-13-26(14-12-25)15-16-27-17-19-29(24(5)22-27)36-31(33)23(4)10-18-28(7-2)34-20-9-21-35-30(32)8-3/h7-8,10-14,17-19,22H,3-4,6,9,20-21H2,1-2,5H3/b18-10-,28-7+
InChIKeyVAEVHKFLHLCCHP-URSKAQIMSA-N
MW484.59 g/mol
LogP6.01
Rot. Bonds11

About [4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate

[4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate (PubChem CID 134186879) has the molecular formula C31H32O5 and a molecular weight of 484.59 g/mol. Its IUPAC name is [4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate.

Molecular Properties

Compound Name[4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate
PubChem CID134186879
Molecular FormulaC31H32O5
Molecular Weight484.59 g/mol
Exact Mass484.22
IUPAC Name[4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate
SMILESC=CC(=O)OCCCOC(/C=C\C(=C)C(=O)Oc1ccc(C#Cc2ccc(CC)cc2)cc1C)=C/C
InChIInChI=1S/C31H32O5/c1-6-25-11-13-26(14-12-25)15-16-27-17-19-29(24(5)22-27)36-31(33)23(4)10-18-28(7-2)34-20-9-21-35-30(32)8-3/h7-8,10-14,17-19,22H,3-4,6,9,20-21H2,1-2,5H3/b18-10-,28-7+
InChIKeyVAEVHKFLHLCCHP-URSKAQIMSA-N
XLogP6.01
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 56.01
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]ethynyl]-2-methylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 139409102
[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate
CID 145268305
3-[2-fluoro-4-[2-[4-[4-[2-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]-2-methylphenyl]-3-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 171459675
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[2-methyl-4-[1-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethenoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 144875477
4-[4-[2-[3-methyl-4-[[4-[2-[6-(4-prop-2-enoyloxybutylsulfanyl)naphthalen-2-yl]ethynyl]phenyl]methoxy]phenyl]ethynyl]phenyl]sulfanylbutyl prop-2-enoate
CID 167346090
ethane;3-[4-[2-[3-ethyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]propyl prop-2-enoate
CID 172595095
4-[4-[4-[2-[4-[[2-methyl-4-[2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]sulfanylcarbonylphenoxy]butyl prop-2-enoate
CID 167346166
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate?
The IUPAC name of [4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate (CID 134186879) is [4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate.
What is the SMILES notation for [4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate?
The canonical SMILES for [4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate is C=CC(=O)OCCCOC(/C=C\C(=C)C(=O)Oc1ccc(C#Cc2ccc(CC)cc2)cc1C)=C/C.
What is the InChIKey of [4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate?
The InChIKey is VAEVHKFLHLCCHP-URSKAQIMSA-N. The full InChI is InChI=1S/C31H32O5/c1-6-25-11-13-26(14-12-25)15-16-27-17-19-29(24(5)22-27)36-31(33)23(4)10-18-28(7-2)34-20-9-21-35-30(32)8-3/h7-8,10-14,17-19,22H,3-4,6,9,20-21H2,1-2,5H3/b18-10-,28-7+.
What are the key properties of [4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate?
[4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate has a molecular weight of 484.59 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethylphenyl)ethynyl]-2-methylphenyl] (3Z,5E)-2-methylidene-5-(3-prop-2-enoyloxypropoxy)hepta-3,5-dienoate is sourced from PubChem (CID 134186879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).