4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate

C49H54Cl3N5O4 — CID 159801182

IUPAC4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(N)cc3Cl)c2)ccn1.CC(C)OC(=O)Cc1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2)c(Cl)c1.CC(C)OC(=O)Cl
InChIInChI=1S/C25H27ClN2O2.C20H20ClN3.C4H7ClO2/c1-16(2)30-24(29)11-17-6-7-21(22(26)10-17)20-12-19(14-27-15-20)18-8-9-28-23(13-18)25(3,4)5;1-20(2,3)19-9-13(6-7-24-19)14-8-15(12-23-11-14)17-5-4-16(22)10-18(17)21;1-3(2)7-4(5)6/h6-10,12-16H,11H2,1-5H3;4-12H,22H2,1-3H3;3H,1-2H3
InChIKeyNJUQJKLXFPMRKM-UHFFFAOYSA-N
MW883.36 g/mol
LogP13.37
Rot. Bonds8

About 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate

4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate (PubChem CID 159801182) has the molecular formula C49H54Cl3N5O4 and a molecular weight of 883.36 g/mol. Its IUPAC name is 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate.

Molecular Properties

Compound Name4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate
PubChem CID159801182
Molecular FormulaC49H54Cl3N5O4
Molecular Weight883.36 g/mol
Exact Mass881.32
IUPAC Name4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate
SMILESCC(C)(C)c1cc(-c2cncc(-c3ccc(N)cc3Cl)c2)ccn1.CC(C)OC(=O)Cc1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2)c(Cl)c1.CC(C)OC(=O)Cl
InChIInChI=1S/C25H27ClN2O2.C20H20ClN3.C4H7ClO2/c1-16(2)30-24(29)11-17-6-7-21(22(26)10-17)20-12-19(14-27-15-20)18-8-9-28-23(13-18)25(3,4)5;1-20(2,3)19-9-13(6-7-24-19)14-8-15(12-23-11-14)17-5-4-16(22)10-18(17)21;1-3(2)7-4(5)6/h6-10,12-16H,11H2,1-5H3;4-12H,22H2,1-3H3;3H,1-2H3
InChIKeyNJUQJKLXFPMRKM-UHFFFAOYSA-N
XLogP13.37
TPSA130.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.36
LogP ≤ 513.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate?
The IUPAC name of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate (CID 159801182) is 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate.
What is the SMILES notation for 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate?
The canonical SMILES for 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate is CC(C)(C)c1cc(-c2cncc(-c3ccc(N)cc3Cl)c2)ccn1.CC(C)OC(=O)Cc1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2)c(Cl)c1.CC(C)OC(=O)Cl.
What is the InChIKey of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate?
The InChIKey is NJUQJKLXFPMRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O2.C20H20ClN3.C4H7ClO2/c1-16(2)30-24(29)11-17-6-7-21(22(26)10-17)20-12-19(14-27-15-20)18-8-9-28-23(13-18)25(3,4)5;1-20(2,3)19-9-13(6-7-24-19)14-8-15(12-23-11-14)17-5-4-16(22)10-18(17)21;1-3(2)7-4(5)6/h6-10,12-16H,11H2,1-5H3;4-12H,22H2,1-3H3;3H,1-2H3.
What are the key properties of 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate?
4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate has a molecular weight of 883.36 g/mol, XLogP of 13.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloroaniline;propan-2-yl 2-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]acetate;propan-2-yl carbonochloridate is sourced from PubChem (CID 159801182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).