prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate

C39H40ClN5O6 — CID 160593896

About prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate

prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate (PubChem CID 160593896) has the molecular formula C39H40ClN5O6 and a molecular weight of 710.23 g/mol. Its IUPAC name is prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate.

Molecular Properties

• Compound Name: prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate
• PubChem CID: 160593896
• Molecular Formula: C39H40ClN5O6
• Molecular Weight: 710.23 g/mol
• Exact Mass: 709.27
• IUPAC Name: prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate
• SMILES: C=C(C)OC(=O)Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1.C=C(C)OC(=O)Cl
• InChI: InChI=1S/C35H35N5O4.C4H5ClO2/c1-22(2)43-33(41)20-24-19-26(17-18-36-24)44-30-16-15-29(27-9-7-8-10-28(27)30)37-34(42)38-32-21-31(35(4,5)6)39-40(32)25-13-11-23(3)12-14-25;1-3(2)7-4(5)6/h7-19,21H,1,20H2,2-6H3,(H2,37,38,42);1H2,2H3
• InChIKey: RDJLRFFMKFQRLB-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.23
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate?

The IUPAC name of prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate (CID 160593896) is prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate.

What is the SMILES notation for prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate?

The canonical SMILES for prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate is C=C(C)OC(=O)Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1.C=C(C)OC(=O)Cl.

What is the InChIKey of prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate?

The InChIKey is RDJLRFFMKFQRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O4.C4H5ClO2/c1-22(2)43-33(41)20-24-19-26(17-18-36-24)44-30-16-15-29(27-9-7-8-10-28(27)30)37-34(42)38-32-21-31(35(4,5)6)39-40(32)25-13-11-23(3)12-14-25;1-3(2)7-4(5)6/h7-19,21H,1,20H2,2-6H3,(H2,37,38,42);1H2,2H3.

What are the key properties of prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate?

prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate has a molecular weight of 710.23 g/mol, XLogP of 9.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl 2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetate;prop-1-en-2-yl carbonochloridate is sourced from PubChem (CID 160593896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).