1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate

C23H25ClN2O3 — CID 88718090

IUPAC1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate
SMILESC#CC(OC(=O)C(NC/C=C(/C)Cl)C(C)C)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C23H25ClN2O3/c1-5-20(29-23(27)22(16(2)3)25-15-14-17(4)24)19-12-9-13-21(26-19)28-18-10-7-6-8-11-18/h1,6-14,16,20,22,25H,15H2,2-4H3/b17-14-
InChIKeyLBWXYNUDEKIZTH-VKAVYKQESA-N
MW412.92 g/mol
LogP4.85
Rot. Bonds9

About 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate

1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate (PubChem CID 88718090) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate
PubChem CID88718090
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate
SMILESC#CC(OC(=O)C(NC/C=C(/C)Cl)C(C)C)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C23H25ClN2O3/c1-5-20(29-23(27)22(16(2)3)25-15-14-17(4)24)19-12-9-13-21(26-19)28-18-10-7-6-8-11-18/h1,6-14,16,20,22,25H,15H2,2-4H3/b17-14-
InChIKeyLBWXYNUDEKIZTH-VKAVYKQESA-N
XLogP4.85
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate?
The IUPAC name of 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate (CID 88718090) is 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate.
What is the SMILES notation for 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate?
The canonical SMILES for 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate is C#CC(OC(=O)C(NC/C=C(/C)Cl)C(C)C)c1cccc(Oc2ccccc2)n1.
What is the InChIKey of 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate?
The InChIKey is LBWXYNUDEKIZTH-VKAVYKQESA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-5-20(29-23(27)22(16(2)3)25-15-14-17(4)24)19-12-9-13-21(26-19)28-18-10-7-6-8-11-18/h1,6-14,16,20,22,25H,15H2,2-4H3/b17-14-.
What are the key properties of 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate?
1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate has a molecular weight of 412.92 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenoxy-2-pyridinyl)prop-2-ynyl 2-[[(Z)-3-chlorobut-2-enyl]amino]-3-methylbutanoate is sourced from PubChem (CID 88718090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).