sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate

C29H22Cl2N3NaO3 — CID 162167702

IUPACsodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate
SMILESO=C(CC(C/C=C/c1ccc(N(c2ccccc2)c2ncccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl.[Na+]
InChIInChI=1S/C29H23Cl2N3O3.Na/c30-24-11-5-12-25(31)27(24)26(35)19-21(28(36)37)8-4-7-20-13-15-23(16-14-20)34(22-9-2-1-3-10-22)29-32-17-6-18-33-29;/h1-7,9-18,21H,8,19H2,(H,36,37);/q;+1/p-1/b7-4+;
InChIKeyZNIYYPGPECZKJZ-KQGICBIGSA-M
MW554.41 g/mol
LogP3.30
Rot. Bonds10

About sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate

sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate (PubChem CID 162167702) has the molecular formula C29H22Cl2N3NaO3 and a molecular weight of 554.41 g/mol. Its IUPAC name is sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate.

Molecular Properties

Compound Namesodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate
PubChem CID162167702
Molecular FormulaC29H22Cl2N3NaO3
Molecular Weight554.41 g/mol
Exact Mass553.09
IUPAC Namesodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate
SMILESO=C(CC(C/C=C/c1ccc(N(c2ccccc2)c2ncccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl.[Na+]
InChIInChI=1S/C29H23Cl2N3O3.Na/c30-24-11-5-12-25(31)27(24)26(35)19-21(28(36)37)8-4-7-20-13-15-23(16-14-20)34(22-9-2-1-3-10-22)29-32-17-6-18-33-29;/h1-7,9-18,21H,8,19H2,(H,36,37);/q;+1/p-1/b7-4+;
InChIKeyZNIYYPGPECZKJZ-KQGICBIGSA-M
XLogP3.30
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate?
The IUPAC name of sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate (CID 162167702) is sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate.
What is the SMILES notation for sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate?
The canonical SMILES for sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate is O=C(CC(C/C=C/c1ccc(N(c2ccccc2)c2ncccn2)cc1)C(=O)[O-])c1c(Cl)cccc1Cl.[Na+].
What is the InChIKey of sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate?
The InChIKey is ZNIYYPGPECZKJZ-KQGICBIGSA-M. The full InChI is InChI=1S/C29H23Cl2N3O3.Na/c30-24-11-5-12-25(31)27(24)26(35)19-21(28(36)37)8-4-7-20-13-15-23(16-14-20)34(22-9-2-1-3-10-22)29-32-17-6-18-33-29;/h1-7,9-18,21H,8,19H2,(H,36,37);/q;+1/p-1/b7-4+;.
What are the key properties of sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate?
sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate has a molecular weight of 554.41 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-2-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-[4-(N-pyrimidin-2-ylanilino)phenyl]pent-4-enoate is sourced from PubChem (CID 162167702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).