[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C25H21Cl3N2O4 — CID 3539905

IUPAC[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESCC(OC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C25H21Cl3N2O4/c1-15(24(32)29-20-13-7-12-19(27)23(20)28)34-22(31)14-21(16-8-3-2-4-9-16)30-25(33)17-10-5-6-11-18(17)26/h2-13,15,21H,14H2,1H3,(H,29,32)(H,30,33)
InChIKeyJFTCOJHHDFLHNV-UHFFFAOYSA-N
MW519.81 g/mol
LogP6.08
Rot. Bonds8

About [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 3539905) has the molecular formula C25H21Cl3N2O4 and a molecular weight of 519.81 g/mol. Its IUPAC name is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID3539905
Molecular FormulaC25H21Cl3N2O4
Molecular Weight519.81 g/mol
Exact Mass518.06
IUPAC Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESCC(OC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C25H21Cl3N2O4/c1-15(24(32)29-20-13-7-12-19(27)23(20)28)34-22(31)14-21(16-8-3-2-4-9-16)30-25(33)17-10-5-6-11-18(17)26/h2-13,15,21H,14H2,1H3,(H,29,32)(H,30,33)
InChIKeyJFTCOJHHDFLHNV-UHFFFAOYSA-N
XLogP6.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.81
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 3539905) is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is CC(OC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is JFTCOJHHDFLHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3N2O4/c1-15(24(32)29-20-13-7-12-19(27)23(20)28)34-22(31)14-21(16-8-3-2-4-9-16)30-25(33)17-10-5-6-11-18(17)26/h2-13,15,21H,14H2,1H3,(H,29,32)(H,30,33).
What are the key properties of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 519.81 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 3539905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).