propan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

C20H18Cl2N4O3 — CID 58503790

IUPACpropan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(OCc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C20H18Cl2N4O3/c1-13(2)29-19(27)7-8-26-12-23-20(25-26)15-9-17(22)24-18(10-15)28-11-14-3-5-16(21)6-4-14/h3-10,12-13H,11H2,1-2H3/b8-7-
InChIKeyRHXXHTSUAPPTHG-FPLPWBNLSA-N
MW433.30 g/mol
LogP4.65
Rot. Bonds7

About propan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 58503790) has the molecular formula C20H18Cl2N4O3 and a molecular weight of 433.30 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID58503790
Molecular FormulaC20H18Cl2N4O3
Molecular Weight433.30 g/mol
Exact Mass432.08
IUPAC Namepropan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(OCc3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C20H18Cl2N4O3/c1-13(2)29-19(27)7-8-26-12-23-20(25-26)15-9-17(22)24-18(10-15)28-11-14-3-5-16(21)6-4-14/h3-10,12-13H,11H2,1-2H3/b8-7-
InChIKeyRHXXHTSUAPPTHG-FPLPWBNLSA-N
XLogP4.65
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 58503790) is propan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(OCc3ccc(Cl)cc3)c2)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is RHXXHTSUAPPTHG-FPLPWBNLSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3/c1-13(2)29-19(27)7-8-26-12-23-20(25-26)15-9-17(22)24-18(10-15)28-11-14-3-5-16(21)6-4-14/h3-10,12-13H,11H2,1-2H3/b8-7-.
What are the key properties of propan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 433.30 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-[2-chloro-6-[(4-chlorophenyl)methoxy]-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 58503790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).