penta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate

C40H42O4S2 — CID 59207325

IUPACpenta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate
SMILESC=CC(C=C)OC(=O)CCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCC(=O)OC(C=C)C=C)cc4)s3)s2)cc1
InChIInChI=1S/C40H42O4S2/c1-5-33(6-2)43-39(41)15-11-9-13-29-17-21-31(22-18-29)35-25-27-37(45-35)38-28-26-36(46-38)32-23-19-30(20-24-32)14-10-12-16-40(42)44-34(7-3)8-4/h5-8,17-28,33-34H,1-4,9-16H2
InChIKeyOUTFVSOPKRSMCN-UHFFFAOYSA-N
MW650.91 g/mol
LogP10.80
Rot. Bonds19

About penta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate

penta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate (PubChem CID 59207325) has the molecular formula C40H42O4S2 and a molecular weight of 650.91 g/mol. Its IUPAC name is penta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate.

Molecular Properties

Compound Namepenta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate
PubChem CID59207325
Molecular FormulaC40H42O4S2
Molecular Weight650.91 g/mol
Exact Mass650.25
IUPAC Namepenta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate
SMILESC=CC(C=C)OC(=O)CCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCC(=O)OC(C=C)C=C)cc4)s3)s2)cc1
InChIInChI=1S/C40H42O4S2/c1-5-33(6-2)43-39(41)15-11-9-13-29-17-21-31(22-18-29)35-25-27-37(45-35)38-28-26-36(46-38)32-23-19-30(20-24-32)14-10-12-16-40(42)44-34(7-3)8-4/h5-8,17-28,33-34H,1-4,9-16H2
InChIKeyOUTFVSOPKRSMCN-UHFFFAOYSA-N
XLogP10.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of penta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate?
The IUPAC name of penta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate (CID 59207325) is penta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate.
What is the SMILES notation for penta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate?
The canonical SMILES for penta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate is C=CC(C=C)OC(=O)CCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCC(=O)OC(C=C)C=C)cc4)s3)s2)cc1.
What is the InChIKey of penta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate?
The InChIKey is OUTFVSOPKRSMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O4S2/c1-5-33(6-2)43-39(41)15-11-9-13-29-17-21-31(22-18-29)35-25-27-37(45-35)38-28-26-36(46-38)32-23-19-30(20-24-32)14-10-12-16-40(42)44-34(7-3)8-4/h5-8,17-28,33-34H,1-4,9-16H2.
What are the key properties of penta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate?
penta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate has a molecular weight of 650.91 g/mol, XLogP of 10.80, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-3-yl 5-[4-[5-[5-[4-(5-oxo-5-penta-1,4-dien-3-yloxypentyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]pentanoate is sourced from PubChem (CID 59207325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).