methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate

C17H19ClN2O4 — CID 66737175

IUPACmethyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)Nc1ccc(Cl)cc1C(=O)NC(C)C1CC1
InChIInChI=1S/C17H19ClN2O4/c1-10(11-3-4-11)19-17(23)13-9-12(18)5-6-14(13)20-15(21)7-8-16(22)24-2/h5-11H,3-4H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyQFDRTJHUJXMPNN-UHFFFAOYSA-N
MW350.80 g/mol
LogP2.54
Rot. Bonds6

About methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate

methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate (PubChem CID 66737175) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate
PubChem CID66737175
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Namemethyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)Nc1ccc(Cl)cc1C(=O)NC(C)C1CC1
InChIInChI=1S/C17H19ClN2O4/c1-10(11-3-4-11)19-17(23)13-9-12(18)5-6-14(13)20-15(21)7-8-16(22)24-2/h5-11H,3-4H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyQFDRTJHUJXMPNN-UHFFFAOYSA-N
XLogP2.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(1-cyclopropylethyl)-2-hydroxybenzamide
CID 43401499
ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate
CID 66921446
5-chloro-N-(1-cyclohexylethyl)-2-fluorobenzamide
CID 62405432
methyl (E)-4-(5-chloro-2-hydroxyanilino)-4-oxobut-2-enoate
CID 6241799
2-amino-4-chloro-N-[(1S)-1-cyclopentylethyl]benzamide
CID 81388670
5-chloro-N-(1-cyclopropylpropan-2-yl)-2-(ethylamino)benzamide
CID 63995007
5-chloro-N-(dicyclopropylmethyl)-2-(propylamino)benzamide
CID 62177457
5-chloro-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241572
N-(1-cyclopropylethyl)-2,3-difluorobenzamide
CID 62648544
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 55874184
3-[3-(1-cyclopropylethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 76906820
methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate
CID 134489407

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate (CID 66737175) is methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate is COC(=O)C=CC(=O)Nc1ccc(Cl)cc1C(=O)NC(C)C1CC1.
What is the InChIKey of methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate?
The InChIKey is QFDRTJHUJXMPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-10(11-3-4-11)19-17(23)13-9-12(18)5-6-14(13)20-15(21)7-8-16(22)24-2/h5-11H,3-4H2,1-2H3,(H,19,23)(H,20,21).
What are the key properties of methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate?
methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate has a molecular weight of 350.80 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-chloro-2-(1-cyclopropylethylcarbamoyl)anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 66737175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).