ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate

C45H38F2O9S2 — CID 123528640

IUPACethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2cccc(F)c2)sc1-c1ccc(OC)c(C(C)OC(=O)Cc2cc(C(=O)c3ccc(OC)c(F)c3)sc2-c2ccc(OC)cc2)c1
InChIInChI=1S/C45H38F2O9S2/c1-6-55-40(48)23-30-21-38(42(50)27-8-7-9-32(46)18-27)58-45(30)29-13-16-36(53-4)34(19-29)25(2)56-41(49)24-31-22-39(43(51)28-12-17-37(54-5)35(47)20-28)57-44(31)26-10-14-33(52-3)15-11-26/h7-22,25H,6,23-24H2,1-5H3
InChIKeyFFKHQZAXAVDPRQ-UHFFFAOYSA-N
MW824.92 g/mol
LogP9.86
Rot. Bonds16

About ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate

ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate (PubChem CID 123528640) has the molecular formula C45H38F2O9S2 and a molecular weight of 824.92 g/mol. Its IUPAC name is ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate
PubChem CID123528640
Molecular FormulaC45H38F2O9S2
Molecular Weight824.92 g/mol
Exact Mass824.19
IUPAC Nameethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate
SMILESCCOC(=O)Cc1cc(C(=O)c2cccc(F)c2)sc1-c1ccc(OC)c(C(C)OC(=O)Cc2cc(C(=O)c3ccc(OC)c(F)c3)sc2-c2ccc(OC)cc2)c1
InChIInChI=1S/C45H38F2O9S2/c1-6-55-40(48)23-30-21-38(42(50)27-8-7-9-32(46)18-27)58-45(30)29-13-16-36(53-4)34(19-29)25(2)56-41(49)24-31-22-39(43(51)28-12-17-37(54-5)35(47)20-28)57-44(31)26-10-14-33(52-3)15-11-26/h7-22,25H,6,23-24H2,1-5H3
InChIKeyFFKHQZAXAVDPRQ-UHFFFAOYSA-N
XLogP9.86
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.92
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[5-(4-cyanobenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate
CID 118222156
ethyl 2-[5-(3-chlorobenzoyl)-2-(4-chlorophenyl)thiophen-3-yl]acetate
CID 73052443
(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methanone
CID 22015795
ethyl 2-[5-(cyclohexa-1,5-diene-1-carbonyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetate
CID 148631236
2-[5-(3-methoxybenzoyl)-2-phenylthiophen-3-yl]-N-oxoacetamide
CID 123141408
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-fluorobenzamide
CID 2918181
5-(3,4-dimethoxyphenyl)-4-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-(4-methylphenyl)thiophene-2-carboxylic acid;4-(2-ethoxy-2-oxoethyl)-5-phenylthiophene-2-carboxylic acid;ethyl 2-[5-[2-(4-bromophenyl)acetyl]-2-phenylthiophen-3-yl]acetate;2-[5-[2-(4-hydroxyphenyl)acetyl]-2-phenylthiophen-3-yl]acetic acid;2-[2-(4-methoxyphenyl)-5-(2-phenylacetyl)thiophen-3-yl]acetic acid
CID 158719103
ethyl 2-[(3-fluoro-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61022662
[2-(4-methoxyphenyl)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991637
ethyl 2-[2-(4-chlorophenyl)-5-(3-phenylpropanoyl)thiophen-3-yl]acetate
CID 118222144
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzamide
CID 22107778
(3-fluoro-4-methoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 62919038

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate (CID 123528640) is ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate is CCOC(=O)Cc1cc(C(=O)c2cccc(F)c2)sc1-c1ccc(OC)c(C(C)OC(=O)Cc2cc(C(=O)c3ccc(OC)c(F)c3)sc2-c2ccc(OC)cc2)c1.
What is the InChIKey of ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate?
The InChIKey is FFKHQZAXAVDPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38F2O9S2/c1-6-55-40(48)23-30-21-38(42(50)27-8-7-9-32(46)18-27)58-45(30)29-13-16-36(53-4)34(19-29)25(2)56-41(49)24-31-22-39(43(51)28-12-17-37(54-5)35(47)20-28)57-44(31)26-10-14-33(52-3)15-11-26/h7-22,25H,6,23-24H2,1-5H3.
What are the key properties of ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate?
ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate has a molecular weight of 824.92 g/mol, XLogP of 9.86, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-fluorobenzoyl)-2-[3-[1-[2-[5-(3-fluoro-4-methoxybenzoyl)-2-(4-methoxyphenyl)thiophen-3-yl]acetyl]oxyethyl]-4-methoxyphenyl]thiophen-3-yl]acetate is sourced from PubChem (CID 123528640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).