N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide

C25H27ClN2O2 — CID 71515599

IUPACN-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(C3=CCC4(CC3)CC4)cc2Cl)nc1
InChIInChI=1S/C25H27ClN2O2/c1-17(28-18(2)29)3-4-19-5-8-24(27-16-19)30-23-7-6-21(15-22(23)26)20-9-11-25(12-10-20)13-14-25/h3-9,15-17H,10-14H2,1-2H3,(H,28,29)/b4-3+/t17-/m0/s1
InChIKeyDLVMJYWMHSKLLT-IDOMTICXSA-N
MW422.96 g/mol
LogP6.41
Rot. Bonds6

About N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide

N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide (PubChem CID 71515599) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
PubChem CID71515599
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC NameN-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(C3=CCC4(CC3)CC4)cc2Cl)nc1
InChIInChI=1S/C25H27ClN2O2/c1-17(28-18(2)29)3-4-19-5-8-24(27-16-19)30-23-7-6-21(15-22(23)26)20-9-11-25(12-10-20)13-14-25/h3-9,15-17H,10-14H2,1-2H3,(H,28,29)/b4-3+/t17-/m0/s1
InChIKeyDLVMJYWMHSKLLT-IDOMTICXSA-N
XLogP6.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide (CID 71515599) is N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide is CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc(C3=CCC4(CC3)CC4)cc2Cl)nc1.
What is the InChIKey of N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
The InChIKey is DLVMJYWMHSKLLT-IDOMTICXSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-17(28-18(2)29)3-4-19-5-8-24(27-16-19)30-23-7-6-21(15-22(23)26)20-9-11-25(12-10-20)13-14-25/h3-9,15-17H,10-14H2,1-2H3,(H,28,29)/b4-3+/t17-/m0/s1.
What are the key properties of N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide?
N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide has a molecular weight of 422.96 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-[6-(2-chloro-4-spiro[2.5]oct-6-en-6-ylphenoxy)-3-pyridinyl]but-3-en-2-yl]acetamide is sourced from PubChem (CID 71515599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).