(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one

C30H26O4S2 — CID 139219860

IUPAC(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(OCCCCOc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1
InChIInChI=1S/C30H26O4S2/c31-29(17-15-27-5-3-21-35-27)23-7-11-25(12-8-23)33-19-1-2-20-34-26-13-9-24(10-14-26)30(32)18-16-28-6-4-22-36-28/h3-18,21-22H,1-2,19-20H2/b17-15+,18-16+
InChIKeyQDDLXQLHTOHYLB-YTEMWHBBSA-N
MW514.67 g/mol
LogP7.84
Rot. Bonds13

About (E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one

(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one (PubChem CID 139219860) has the molecular formula C30H26O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is (E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
PubChem CID139219860
Molecular FormulaC30H26O4S2
Molecular Weight514.67 g/mol
Exact Mass514.13
IUPAC Name(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccs1)c1ccc(OCCCCOc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1
InChIInChI=1S/C30H26O4S2/c31-29(17-15-27-5-3-21-35-27)23-7-11-25(12-8-23)33-19-1-2-20-34-26-13-9-24(10-14-26)30(32)18-16-28-6-4-22-36-28/h3-18,21-22H,1-2,19-20H2/b17-15+,18-16+
InChIKeyQDDLXQLHTOHYLB-YTEMWHBBSA-N
XLogP7.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 139219859
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 52694949
(Z)-1-(4-chlorophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 92857757
1-(4-aminophenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 53405742
[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzoate
CID 3547433
(E)-N-(4-heptoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 6235244
(Z)-1-(6-methoxynaphthalen-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 92909536
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1-[4-(3-bromopropoxy)phenyl]-3-(2-thiophen-2-ylphenyl)prop-2-en-1-one
CID 168869917
[4-(3-thiophen-2-ylprop-2-enoyl)phenyl] 4-bromobenzenesulfonate
CID 4555687
[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] morpholine-4-carboxylate
CID 6266771
N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline
CID 139219881

Frequently Asked Questions

What is the IUPAC name of (E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one (CID 139219860) is (E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one is O=C(/C=C/c1cccs1)c1ccc(OCCCCOc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1.
What is the InChIKey of (E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one?
The InChIKey is QDDLXQLHTOHYLB-YTEMWHBBSA-N. The full InChI is InChI=1S/C30H26O4S2/c31-29(17-15-27-5-3-21-35-27)23-7-11-25(12-8-23)33-19-1-2-20-34-26-13-9-24(10-14-26)30(32)18-16-28-6-4-22-36-28/h3-18,21-22H,1-2,19-20H2/b17-15+,18-16+.
What are the key properties of (E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one?
(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one has a molecular weight of 514.67 g/mol, XLogP of 7.84, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 139219860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).