methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate

C20H19F2NO5 — CID 4811539

IUPACmethyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C=Cc2ccc(OC(F)F)c(OC)c2)c1
InChIInChI=1S/C20H19F2NO5/c1-12-4-7-14(19(25)27-3)11-15(12)23-18(24)9-6-13-5-8-16(28-20(21)22)17(10-13)26-2/h4-11,20H,1-3H3,(H,23,24)
InChIKeyPGRWBMZWJGERSA-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.04
Rot. Bonds7

About methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate

methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate (PubChem CID 4811539) has the molecular formula C20H19F2NO5 and a molecular weight of 391.37 g/mol. Its IUPAC name is methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate
PubChem CID4811539
Molecular FormulaC20H19F2NO5
Molecular Weight391.37 g/mol
Exact Mass391.12
IUPAC Namemethyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C=Cc2ccc(OC(F)F)c(OC)c2)c1
InChIInChI=1S/C20H19F2NO5/c1-12-4-7-14(19(25)27-3)11-15(12)23-18(24)9-6-13-5-8-16(28-20(21)22)17(10-13)26-2/h4-11,20H,1-3H3,(H,23,24)
InChIKeyPGRWBMZWJGERSA-UHFFFAOYSA-N
XLogP4.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
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-enoylamino]-4-methylbenzoate with MolForge

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 18226955
methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7749173
N-[3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylphenyl]cyclopropanecarboxamide
CID 55711543
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 7961050
(E)-N-(3-chloro-4-methylphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 2371149
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 7900240
methyl 4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 35249748
(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16552810
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277
methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 7669545
(E)-N-(2,5-diethoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26179996
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 85461562

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate (CID 4811539) is methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)C=Cc2ccc(OC(F)F)c(OC)c2)c1.
What is the InChIKey of methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate?
The InChIKey is PGRWBMZWJGERSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO5/c1-12-4-7-14(19(25)27-3)11-15(12)23-18(24)9-6-13-5-8-16(28-20(21)22)17(10-13)26-2/h4-11,20H,1-3H3,(H,23,24).
What are the key properties of methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate?
methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate has a molecular weight of 391.37 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 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-enoylamino]-4-methylbenzoate is sourced from PubChem (CID 4811539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).