ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate

C32H33F6NO3 — CID 173139910

IUPACethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(-c2ccc(C(CC)(CC)c3ccc(C(F)=C(F)C(O)(F)C(F)(F)F)c(C)c3)cc2C)c1
InChIInChI=1S/C32H33F6NO3/c1-6-30(7-2,24-10-12-26(20(5)14-24)28(33)29(34)31(35,41)32(36,37)38)23-9-11-25(19(4)13-23)22-15-21(17-39-18-22)16-27(40)42-8-3/h9-15,17-18,41H,6-8,16H2,1-5H3
InChIKeyNKMBUKHABKFKDD-UHFFFAOYSA-N
MW593.61 g/mol
LogP8.41
Rot. Bonds10

About ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate

ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate (PubChem CID 173139910) has the molecular formula C32H33F6NO3 and a molecular weight of 593.61 g/mol. Its IUPAC name is ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
PubChem CID173139910
Molecular FormulaC32H33F6NO3
Molecular Weight593.61 g/mol
Exact Mass593.24
IUPAC Nameethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(-c2ccc(C(CC)(CC)c3ccc(C(F)=C(F)C(O)(F)C(F)(F)F)c(C)c3)cc2C)c1
InChIInChI=1S/C32H33F6NO3/c1-6-30(7-2,24-10-12-26(20(5)14-24)28(33)29(34)31(35,41)32(36,37)38)23-9-11-25(19(4)13-23)22-15-21(17-39-18-22)16-27(40)42-8-3/h9-15,17-18,41H,6-8,16H2,1-5H3
InChIKeyNKMBUKHABKFKDD-UHFFFAOYSA-N
XLogP8.41
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate (CID 173139910) is ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate is CCOC(=O)Cc1cncc(-c2ccc(C(CC)(CC)c3ccc(C(F)=C(F)C(O)(F)C(F)(F)F)c(C)c3)cc2C)c1.
What is the InChIKey of ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate?
The InChIKey is NKMBUKHABKFKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6NO3/c1-6-30(7-2,24-10-12-26(20(5)14-24)28(33)29(34)31(35,41)32(36,37)38)23-9-11-25(19(4)13-23)22-15-21(17-39-18-22)16-27(40)42-8-3/h9-15,17-18,41H,6-8,16H2,1-5H3.
What are the key properties of ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate?
ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate has a molecular weight of 593.61 g/mol, XLogP of 8.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[4-[3-[4-(1,2,3,4,4,4-hexafluoro-3-hydroxybut-1-enyl)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 173139910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).