2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid

C22H17Cl2N3O4 — CID 66912013

IUPAC2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid
SMILESO=C(NC(CC=Cc1ccc(Oc2ncccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H17Cl2N3O4/c23-16-5-2-6-17(24)19(16)20(28)27-18(21(29)30)7-1-4-14-8-10-15(11-9-14)31-22-25-12-3-13-26-22/h1-6,8-13,18H,7H2,(H,27,28)(H,29,30)
InChIKeyYNTICFGANIYYLA-UHFFFAOYSA-N
MW458.30 g/mol
LogP4.86
Rot. Bonds8

About 2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid

2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid (PubChem CID 66912013) has the molecular formula C22H17Cl2N3O4 and a molecular weight of 458.30 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid
PubChem CID66912013
Molecular FormulaC22H17Cl2N3O4
Molecular Weight458.30 g/mol
Exact Mass457.06
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid
SMILESO=C(NC(CC=Cc1ccc(Oc2ncccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H17Cl2N3O4/c23-16-5-2-6-17(24)19(16)20(28)27-18(21(29)30)7-1-4-14-8-10-15(11-9-14)31-22-25-12-3-13-26-22/h1-6,8-13,18H,7H2,(H,27,28)(H,29,30)
InChIKeyYNTICFGANIYYLA-UHFFFAOYSA-N
XLogP4.86
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid (CID 66912013) is 2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid is O=C(NC(CC=Cc1ccc(Oc2ncccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid?
The InChIKey is YNTICFGANIYYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4/c23-16-5-2-6-17(24)19(16)20(28)27-18(21(29)30)7-1-4-14-8-10-15(11-9-14)31-22-25-12-3-13-26-22/h1-6,8-13,18H,7H2,(H,27,28)(H,29,30).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid?
2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid has a molecular weight of 458.30 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-5-(4-pyrimidin-2-yloxyphenyl)pent-4-enoic acid is sourced from PubChem (CID 66912013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).