diethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate

C38H50O12S4 — CID 25190017

IUPACdiethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate
SMILESCCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3c1SC(=C(C(=O)OCC)C(=O)OCC)S3)SC(=C(C(=O)OCC)C(=O)OCC)S2
InChIInChI=1S/C38H50O12S4/c1-9-17-19-21(11-3)31(39)49-25-27-29(53-37(51-27)23(33(41)45-13-5)34(42)46-14-6)26(50-32(40)22(12-4)20-18-10-2)30-28(25)52-38(54-30)24(35(43)47-15-7)36(44)48-16-8/h21-22H,9-20H2,1-8H3
InChIKeyLWTBPPIWKGVDPZ-UHFFFAOYSA-N
MW827.07 g/mol
LogP9.00
Rot. Bonds20

About diethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate

diethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate (PubChem CID 25190017) has the molecular formula C38H50O12S4 and a molecular weight of 827.07 g/mol. Its IUPAC name is diethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate
PubChem CID25190017
Molecular FormulaC38H50O12S4
Molecular Weight827.07 g/mol
Exact Mass826.22
IUPAC Namediethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate
SMILESCCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3c1SC(=C(C(=O)OCC)C(=O)OCC)S3)SC(=C(C(=O)OCC)C(=O)OCC)S2
InChIInChI=1S/C38H50O12S4/c1-9-17-19-21(11-3)31(39)49-25-27-29(53-37(51-27)23(33(41)45-13-5)34(42)46-14-6)26(50-32(40)22(12-4)20-18-10-2)30-28(25)52-38(54-30)24(35(43)47-15-7)36(44)48-16-8/h21-22H,9-20H2,1-8H3
InChIKeyLWTBPPIWKGVDPZ-UHFFFAOYSA-N
XLogP9.00
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.07
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate?
The IUPAC name of diethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate (CID 25190017) is diethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate is CCCCC(CC)C(=O)Oc1c2c(c(OC(=O)C(CC)CCCC)c3c1SC(=C(C(=O)OCC)C(=O)OCC)S3)SC(=C(C(=O)OCC)C(=O)OCC)S2.
What is the InChIKey of diethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate?
The InChIKey is LWTBPPIWKGVDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O12S4/c1-9-17-19-21(11-3)31(39)49-25-27-29(53-37(51-27)23(33(41)45-13-5)34(42)46-14-6)26(50-32(40)22(12-4)20-18-10-2)30-28(25)52-38(54-30)24(35(43)47-15-7)36(44)48-16-8/h21-22H,9-20H2,1-8H3.
What are the key properties of diethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate?
diethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate has a molecular weight of 827.07 g/mol, XLogP of 9.00, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-4,8-bis(2-ethylhexanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]propanedioate is sourced from PubChem (CID 25190017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).