ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate

C32H30Cl2N4O4 — CID 54608952

IUPACethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate
SMILESCCOC(=O)N/C(=C/c1ccccn1)c1ccc(Cl)cc1.CCOC(=O)N/C(=C\c1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/2C16H15ClN2O2/c2*1-2-21-16(20)19-15(11-14-5-3-4-10-18-14)12-6-8-13(17)9-7-12/h2*3-11H,2H2,1H3,(H,19,20)/b15-11+;15-11-
InChIKeySGDOSRWRVVAUTJ-PXJKUUFGSA-N
MW605.52 g/mol
LogP7.96
Rot. Bonds8

About ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate

ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate (PubChem CID 54608952) has the molecular formula C32H30Cl2N4O4 and a molecular weight of 605.52 g/mol. Its IUPAC name is ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate
PubChem CID54608952
Molecular FormulaC32H30Cl2N4O4
Molecular Weight605.52 g/mol
Exact Mass604.16
IUPAC Nameethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate
SMILESCCOC(=O)N/C(=C/c1ccccn1)c1ccc(Cl)cc1.CCOC(=O)N/C(=C\c1ccccn1)c1ccc(Cl)cc1
InChIInChI=1S/2C16H15ClN2O2/c2*1-2-21-16(20)19-15(11-14-5-3-4-10-18-14)12-6-8-13(17)9-7-12/h2*3-11H,2H2,1H3,(H,19,20)/b15-11+;15-11-
InChIKeySGDOSRWRVVAUTJ-PXJKUUFGSA-N
XLogP7.96
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.52
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate?
The IUPAC name of ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate (CID 54608952) is ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate.
What is the SMILES notation for ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate?
The canonical SMILES for ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate is CCOC(=O)N/C(=C/c1ccccn1)c1ccc(Cl)cc1.CCOC(=O)N/C(=C\c1ccccn1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate?
The InChIKey is SGDOSRWRVVAUTJ-PXJKUUFGSA-N. The full InChI is InChI=1S/2C16H15ClN2O2/c2*1-2-21-16(20)19-15(11-14-5-3-4-10-18-14)12-6-8-13(17)9-7-12/h2*3-11H,2H2,1H3,(H,19,20)/b15-11+;15-11-.
What are the key properties of ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate?
ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate has a molecular weight of 605.52 g/mol, XLogP of 7.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate;ethyl N-[(E)-1-(4-chlorophenyl)-2-pyridin-2-ylethenyl]carbamate is sourced from PubChem (CID 54608952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).