ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate

C16H20ClNO3 — CID 23267372

IUPACethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate
SMILESC=C(NC(=O)c1ccc(Cl)cc1)C(C(=O)OCC)C(C)C
InChIInChI=1S/C16H20ClNO3/c1-5-21-16(20)14(10(2)3)11(4)18-15(19)12-6-8-13(17)9-7-12/h6-10,14H,4-5H2,1-3H3,(H,18,19)
InChIKeyPGULKFZMZYBMNF-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.42
Rot. Bonds6

About ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate

ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate (PubChem CID 23267372) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate.

Molecular Properties

Compound Nameethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate
PubChem CID23267372
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Nameethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate
SMILESC=C(NC(=O)c1ccc(Cl)cc1)C(C(=O)OCC)C(C)C
InChIInChI=1S/C16H20ClNO3/c1-5-21-16(20)14(10(2)3)11(4)18-15(19)12-6-8-13(17)9-7-12/h6-10,14H,4-5H2,1-3H3,(H,18,19)
InChIKeyPGULKFZMZYBMNF-UHFFFAOYSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-chlorobenzoyl)amino]-2-hydroxyacetate
CID 121220788
ethyl (2R)-3-[(4-chlorobenzoyl)hydrazinylidene]-2-ethylbutanoate
CID 129460363
ethyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfinylbutanoate
CID 110191688
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
4-chloro-N-propan-2-ylbenzamide
CID 24045
CID 69196430
CID 69196430
N-acetyl-4-chlorobenzamide
CID 11735747
ethyl 2-[2-[(4-chlorobenzoyl)amino]propanoyl-methylamino]acetate
CID 171703685
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
2-(4-chlorophenyl)prop-2-enyl ethyl carbonate
CID 102130678
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
ethyl N-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]carbamate
CID 621078

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate?
The IUPAC name of ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate (CID 23267372) is ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate.
What is the SMILES notation for ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate?
The canonical SMILES for ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate is C=C(NC(=O)c1ccc(Cl)cc1)C(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate?
The InChIKey is PGULKFZMZYBMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-5-21-16(20)14(10(2)3)11(4)18-15(19)12-6-8-13(17)9-7-12/h6-10,14H,4-5H2,1-3H3,(H,18,19).
What are the key properties of ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate?
ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate has a molecular weight of 309.79 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chlorobenzoyl)amino]-2-propan-2-ylbut-3-enoate is sourced from PubChem (CID 23267372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).