1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate

C23H23Cl2NO3 — CID 88754147

IUPAC1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate
SMILESC#CC(OC(=O)C(C(C)C)C(C)C=C(Cl)Cl)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C23H23Cl2NO3/c1-5-19(29-23(27)22(15(2)3)16(4)14-20(24)25)18-12-9-13-21(26-18)28-17-10-7-6-8-11-17/h1,6-16,19,22H,2-4H3
InChIKeyZYAFLNKHHRBASD-UHFFFAOYSA-N
MW432.35 g/mol
LogP6.32
Rot. Bonds8

About 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate

1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate (PubChem CID 88754147) has the molecular formula C23H23Cl2NO3 and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate.

Molecular Properties

Compound Name1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate
PubChem CID88754147
Molecular FormulaC23H23Cl2NO3
Molecular Weight432.35 g/mol
Exact Mass431.11
IUPAC Name1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate
SMILESC#CC(OC(=O)C(C(C)C)C(C)C=C(Cl)Cl)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C23H23Cl2NO3/c1-5-19(29-23(27)22(15(2)3)16(4)14-20(24)25)18-12-9-13-21(26-18)28-17-10-7-6-8-11-17/h1,6-16,19,22H,2-4H3
InChIKeyZYAFLNKHHRBASD-UHFFFAOYSA-N
XLogP6.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate?
The IUPAC name of 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate (CID 88754147) is 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate.
What is the SMILES notation for 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate?
The canonical SMILES for 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate is C#CC(OC(=O)C(C(C)C)C(C)C=C(Cl)Cl)c1cccc(Oc2ccccc2)n1.
What is the InChIKey of 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate?
The InChIKey is ZYAFLNKHHRBASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO3/c1-5-19(29-23(27)22(15(2)3)16(4)14-20(24)25)18-12-9-13-21(26-18)28-17-10-7-6-8-11-17/h1,6-16,19,22H,2-4H3.
What are the key properties of 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate?
1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate has a molecular weight of 432.35 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 5,5-dichloro-3-methyl-2-propan-2-ylpent-4-enoate is sourced from PubChem (CID 88754147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).