ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate

C29H43F3O4Sn — CID 11204420

IUPACethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate
SMILESC=C(C/C(=C(\C(F)(F)F)[Sn](CCCC)(CCCC)CCCC)c1ccc(C(=O)OCC)cc1)C(=O)OC
InChIInChI=1S/C17H16F3O4.3C4H9.Sn/c1-4-24-16(22)13-7-5-12(6-8-13)14(10-17(18,19)20)9-11(2)15(21)23-3;3*1-3-4-2;/h5-8H,2,4,9H2,1,3H3;3*1,3-4H2,2H3;
InChIKeyAEZZMJBCEIDUEZ-UHFFFAOYSA-N
MW631.36 g/mol
LogP8.69
Rot. Bonds16

About ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate

ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate (PubChem CID 11204420) has the molecular formula C29H43F3O4Sn and a molecular weight of 631.36 g/mol. Its IUPAC name is ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate
PubChem CID11204420
Molecular FormulaC29H43F3O4Sn
Molecular Weight631.36 g/mol
Exact Mass632.21
IUPAC Nameethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate
SMILESC=C(C/C(=C(\C(F)(F)F)[Sn](CCCC)(CCCC)CCCC)c1ccc(C(=O)OCC)cc1)C(=O)OC
InChIInChI=1S/C17H16F3O4.3C4H9.Sn/c1-4-24-16(22)13-7-5-12(6-8-13)14(10-17(18,19)20)9-11(2)15(21)23-3;3*1-3-4-2;/h5-8H,2,4,9H2,1,3H3;3*1,3-4H2,2H3;
InChIKeyAEZZMJBCEIDUEZ-UHFFFAOYSA-N
XLogP8.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.36
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate?
The IUPAC name of ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate (CID 11204420) is ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate?
The canonical SMILES for ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate is C=C(C/C(=C(\C(F)(F)F)[Sn](CCCC)(CCCC)CCCC)c1ccc(C(=O)OCC)cc1)C(=O)OC.
What is the InChIKey of ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate?
The InChIKey is AEZZMJBCEIDUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3O4.3C4H9.Sn/c1-4-24-16(22)13-7-5-12(6-8-13)14(10-17(18,19)20)9-11(2)15(21)23-3;3*1-3-4-2;/h5-8H,2,4,9H2,1,3H3;3*1,3-4H2,2H3;.
What are the key properties of ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate?
ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate has a molecular weight of 631.36 g/mol, XLogP of 8.69, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2Z)-1,1,1-trifluoro-5-methoxycarbonyl-2-tributylstannylhexa-2,5-dien-3-yl]benzoate is sourced from PubChem (CID 11204420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).