carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate

C21H23Cl2NO4 — CID 158303860

IUPACcarbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate
SMILESCC(C)OC(=O)C(C(C)C)N(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C=O
InChIInChI=1S/C20H23Cl2NO2.CO2/c1-13(2)19(20(24)25-14(3)4)23(17-9-5-15(21)6-10-17)18-11-7-16(22)8-12-18;2-1-3/h5-14,19H,1-4H3;
InChIKeyGMVIKRLMEMSEMF-UHFFFAOYSA-N
MW424.32 g/mol
LogP5.52
Rot. Bonds6

About carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate

carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate (PubChem CID 158303860) has the molecular formula C21H23Cl2NO4 and a molecular weight of 424.32 g/mol. Its IUPAC name is carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate.

Molecular Properties

Compound Namecarbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate
PubChem CID158303860
Molecular FormulaC21H23Cl2NO4
Molecular Weight424.32 g/mol
Exact Mass423.10
IUPAC Namecarbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate
SMILESCC(C)OC(=O)C(C(C)C)N(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C=O
InChIInChI=1S/C20H23Cl2NO2.CO2/c1-13(2)19(20(24)25-14(3)4)23(17-9-5-15(21)6-10-17)18-11-7-16(22)8-12-18;2-1-3/h5-14,19H,1-4H3;
InChIKeyGMVIKRLMEMSEMF-UHFFFAOYSA-N
XLogP5.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.32
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

carbon dioxide;propan-2-yl 2-(N-butylanilino)-3-methylbutanoate
CID 162192039
3-[amino-(3-methyl-2-propan-2-yloxycarbonylbutanoyl)amino]-3-(4-chlorophenyl)-2-methylpropanoic acid
CID 135187648
propan-2-yl 2-acetyl-5-(4-chlorophenyl)-5-methoxypentanoate
CID 18370903
[(1S)-1-(4-chlorophenyl)ethyl] carbamate
CID 174363782
4-amino-N-[1-(4-chlorophenyl)ethyl]-N-methylbutanamide
CID 54870716
N-(2-aminoethyl)-N-(4-chlorophenyl)-2-methylpropanamide
CID 28769527
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712
propan-2-yl 2-amino-2-(3-chlorophenyl)acetate
CID 141482559
dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 132527286
propan-2-yl 2-[amino-[3-(4-chlorophenoxy)-2-methyl-3-oxopropyl]carbamoyl]-3-methylbutanoate
CID 174932581
propan-2-yl 2-[(2,4-dichlorobenzoyl)amino]propanoate
CID 110191872
propan-2-yl 2-[[chloro-(4-chlorophenoxy)phosphanyl]amino]propanoate
CID 144828748

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate?
The IUPAC name of carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate (CID 158303860) is carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate.
What is the SMILES notation for carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate?
The canonical SMILES for carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate is CC(C)OC(=O)C(C(C)C)N(c1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C=O.
What is the InChIKey of carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate?
The InChIKey is GMVIKRLMEMSEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO2.CO2/c1-13(2)19(20(24)25-14(3)4)23(17-9-5-15(21)6-10-17)18-11-7-16(22)8-12-18;2-1-3/h5-14,19H,1-4H3;.
What are the key properties of carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate?
carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate has a molecular weight of 424.32 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate is sourced from PubChem (CID 158303860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).