ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate

C34H31ClF3NO5 — CID 67545443

IUPACethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C(CC)C(O)(c3ccnc(-c4cccc(C(=O)OCC)c4)c3)C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C34H31ClF3NO5/c1-4-28(27-14-13-22(19-29(27)35)21-9-7-11-24(17-21)31(40)43-5-2)33(42,34(36,37)38)26-15-16-39-30(20-26)23-10-8-12-25(18-23)32(41)44-6-3/h7-20,28,42H,4-6H2,1-3H3
InChIKeyIRUDZKDKNDCNCO-UHFFFAOYSA-N
MW626.07 g/mol
LogP8.37
Rot. Bonds10

About ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate

ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate (PubChem CID 67545443) has the molecular formula C34H31ClF3NO5 and a molecular weight of 626.07 g/mol. Its IUPAC name is ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate
PubChem CID67545443
Molecular FormulaC34H31ClF3NO5
Molecular Weight626.07 g/mol
Exact Mass625.18
IUPAC Nameethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C(CC)C(O)(c3ccnc(-c4cccc(C(=O)OCC)c4)c3)C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C34H31ClF3NO5/c1-4-28(27-14-13-22(19-29(27)35)21-9-7-11-24(17-21)31(40)43-5-2)33(42,34(36,37)38)26-15-16-39-30(20-26)23-10-8-12-25(18-23)32(41)44-6-3/h7-20,28,42H,4-6H2,1-3H3
InChIKeyIRUDZKDKNDCNCO-UHFFFAOYSA-N
XLogP8.37
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.07
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate?
The IUPAC name of ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate (CID 67545443) is ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate?
The canonical SMILES for ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate is CCOC(=O)c1cccc(-c2ccc(C(CC)C(O)(c3ccnc(-c4cccc(C(=O)OCC)c4)c3)C(F)(F)F)c(Cl)c2)c1.
What is the InChIKey of ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate?
The InChIKey is IRUDZKDKNDCNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF3NO5/c1-4-28(27-14-13-22(19-29(27)35)21-9-7-11-24(17-21)31(40)43-5-2)33(42,34(36,37)38)26-15-16-39-30(20-26)23-10-8-12-25(18-23)32(41)44-6-3/h7-20,28,42H,4-6H2,1-3H3.
What are the key properties of ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate?
ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate has a molecular weight of 626.07 g/mol, XLogP of 8.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-4-[2-[2-(3-ethoxycarbonylphenyl)-4-pyridinyl]-1,1,1-trifluoro-2-hydroxypentan-3-yl]phenyl]benzoate is sourced from PubChem (CID 67545443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).