[4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate

C27H30O2S — CID 23432114

IUPAC[4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(CCCCCCC)s3)cc2)cc1
InChIInChI=1S/C27H30O2S/c1-3-5-6-7-8-10-25-19-20-26(30-25)23-13-11-21(12-14-23)22-15-17-24(18-16-22)29-27(28)9-4-2/h4,9,11-20H,3,5-8,10H2,1-2H3/b9-4+
InChIKeyYXQRRLTUDPLYFV-RUDMXATFSA-N
MW418.60 g/mol
LogP8.08
Rot. Bonds10

About [4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate

[4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate (PubChem CID 23432114) has the molecular formula C27H30O2S and a molecular weight of 418.60 g/mol. Its IUPAC name is [4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate
PubChem CID23432114
Molecular FormulaC27H30O2S
Molecular Weight418.60 g/mol
Exact Mass418.20
IUPAC Name[4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(CCCCCCC)s3)cc2)cc1
InChIInChI=1S/C27H30O2S/c1-3-5-6-7-8-10-25-19-20-26(30-25)23-13-11-21(12-14-23)22-15-17-24(18-16-22)29-27(28)9-4-2/h4,9,11-20H,3,5-8,10H2,1-2H3/b9-4+
InChIKeyYXQRRLTUDPLYFV-RUDMXATFSA-N
XLogP8.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate?
The IUPAC name of [4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate (CID 23432114) is [4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate.
What is the SMILES notation for [4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate?
The canonical SMILES for [4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate is C/C=C/C(=O)Oc1ccc(-c2ccc(-c3ccc(CCCCCCC)s3)cc2)cc1.
What is the InChIKey of [4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate?
The InChIKey is YXQRRLTUDPLYFV-RUDMXATFSA-N. The full InChI is InChI=1S/C27H30O2S/c1-3-5-6-7-8-10-25-19-20-26(30-25)23-13-11-21(12-14-23)22-15-17-24(18-16-22)29-27(28)9-4-2/h4,9,11-20H,3,5-8,10H2,1-2H3/b9-4+.
What are the key properties of [4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate?
[4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate has a molecular weight of 418.60 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-heptylthiophen-2-yl)phenyl]phenyl] (E)-but-2-enoate is sourced from PubChem (CID 23432114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).