methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate

C17H22ClNO4 — CID 60531581

IUPACmethyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)/C=C/c1cc(Cl)ccc1OC)C(=O)OC
InChIInChI=1S/C17H22ClNO4/c1-5-10-17(2,16(21)23-4)19-15(20)9-6-12-11-13(18)7-8-14(12)22-3/h6-9,11H,5,10H2,1-4H3,(H,19,20)/b9-6+
InChIKeyHHMATARKGJYBAH-RMKNXTFCSA-N
MW339.82 g/mol
LogP3.21
Rot. Bonds7

About methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate

methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate (PubChem CID 60531581) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate
PubChem CID60531581
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Namemethyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)/C=C/c1cc(Cl)ccc1OC)C(=O)OC
InChIInChI=1S/C17H22ClNO4/c1-5-10-17(2,16(21)23-4)19-15(20)9-6-12-11-13(18)7-8-14(12)22-3/h6-9,11H,5,10H2,1-4H3,(H,19,20)/b9-6+
InChIKeyHHMATARKGJYBAH-RMKNXTFCSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid
CID 79790035
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
(E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 75534745
methyl 2-[(2,4-dichlorobenzoyl)amino]-2-methylpentanoate
CID 43423938
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 103946334
1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate
CID 174325893
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
3-(5-chloro-2-methoxyphenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]prop-2-enamide
CID 55961666
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
CID 71951631
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 55908719

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate (CID 60531581) is methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate is CCCC(C)(NC(=O)/C=C/c1cc(Cl)ccc1OC)C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate?
The InChIKey is HHMATARKGJYBAH-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-5-10-17(2,16(21)23-4)19-15(20)9-6-12-11-13(18)7-8-14(12)22-3/h6-9,11H,5,10H2,1-4H3,(H,19,20)/b9-6+.
What are the key properties of methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate?
methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate has a molecular weight of 339.82 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-2-methylpentanoate is sourced from PubChem (CID 60531581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).