(E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol

C35H47NO3 — CID 88968155

IUPAC(E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol
SMILESCCOOCCc1ccc(-c2ccc(C(CC)(CC)c3ccc(/C=C/C(O)(CC)CC)c(C)c3)cc2C)nc1
InChIInChI=1S/C35H47NO3/c1-8-34(37,9-2)21-19-29-14-15-30(23-26(29)6)35(10-3,11-4)31-16-17-32(27(7)24-31)33-18-13-28(25-36-33)20-22-39-38-12-5/h13-19,21,23-25,37H,8-12,20,22H2,1-7H3/b21-19+
InChIKeyNNXPMCZCXFSRQX-XUTLUUPISA-N
MW529.77 g/mol
LogP8.55
Rot. Bonds14

About (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol

(E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol (PubChem CID 88968155) has the molecular formula C35H47NO3 and a molecular weight of 529.77 g/mol. Its IUPAC name is (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol
PubChem CID88968155
Molecular FormulaC35H47NO3
Molecular Weight529.77 g/mol
Exact Mass529.36
IUPAC Name(E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol
SMILESCCOOCCc1ccc(-c2ccc(C(CC)(CC)c3ccc(/C=C/C(O)(CC)CC)c(C)c3)cc2C)nc1
InChIInChI=1S/C35H47NO3/c1-8-34(37,9-2)21-19-29-14-15-30(23-26(29)6)35(10-3,11-4)31-16-17-32(27(7)24-31)33-18-13-28(25-36-33)20-22-39-38-12-5/h13-19,21,23-25,37H,8-12,20,22H2,1-7H3/b21-19+
InChIKeyNNXPMCZCXFSRQX-XUTLUUPISA-N
XLogP8.55
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.77
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol?
The IUPAC name of (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol (CID 88968155) is (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol.
What is the SMILES notation for (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol?
The canonical SMILES for (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol is CCOOCCc1ccc(-c2ccc(C(CC)(CC)c3ccc(/C=C/C(O)(CC)CC)c(C)c3)cc2C)nc1.
What is the InChIKey of (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol?
The InChIKey is NNXPMCZCXFSRQX-XUTLUUPISA-N. The full InChI is InChI=1S/C35H47NO3/c1-8-34(37,9-2)21-19-29-14-15-30(23-26(29)6)35(10-3,11-4)31-16-17-32(27(7)24-31)33-18-13-28(25-36-33)20-22-39-38-12-5/h13-19,21,23-25,37H,8-12,20,22H2,1-7H3/b21-19+.
What are the key properties of (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol?
(E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol has a molecular weight of 529.77 g/mol, XLogP of 8.55, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-1-[4-[3-[4-[5-(2-ethylperoxyethyl)-2-pyridinyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol is sourced from PubChem (CID 88968155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).