methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate

C19H25F2NO5 — CID 47093713

IUPACmethyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)C=Cc1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C19H25F2NO5/c1-13(2)12-22(10-9-18(24)26-4)17(23)8-6-14-5-7-15(27-19(20)21)16(11-14)25-3/h5-8,11,13,19H,9-10,12H2,1-4H3
InChIKeyZSPQRANRQSMFHH-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.36
Rot. Bonds10

About methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate

methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate (PubChem CID 47093713) has the molecular formula C19H25F2NO5 and a molecular weight of 385.41 g/mol. Its IUPAC name is methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate
PubChem CID47093713
Molecular FormulaC19H25F2NO5
Molecular Weight385.41 g/mol
Exact Mass385.17
IUPAC Namemethyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)C=Cc1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C19H25F2NO5/c1-13(2)12-22(10-9-18(24)26-4)17(23)8-6-14-5-7-15(27-19(20)21)16(11-14)25-3/h5-8,11,13,19H,9-10,12H2,1-4H3
InChIKeyZSPQRANRQSMFHH-UHFFFAOYSA-N
XLogP3.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-ethoxy-3-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 719513
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-3-(4-hexoxy-3-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 19166248
N-benzyl-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 78774345
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-ethylprop-2-enamide
CID 34169888
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78770386
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 8960830
methyl 3-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-(2-methylpropyl)amino]propanoate
CID 55819778
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide
CID 34743820
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 6218106
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethylbutyl)prop-2-enamide
CID 72687804

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate (CID 47093713) is methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)C=Cc1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate?
The InChIKey is ZSPQRANRQSMFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO5/c1-13(2)12-22(10-9-18(24)26-4)17(23)8-6-14-5-7-15(27-19(20)21)16(11-14)25-3/h5-8,11,13,19H,9-10,12H2,1-4H3.
What are the key properties of methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate?
methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate has a molecular weight of 385.41 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 47093713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).