methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate

C23H24F2N2O8 — CID 68957821

IUPACmethyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate
SMILESCOC(=O)C(F)(F)C(=O)Nc1cc(NC(=O)C=Cc2c(OC)cc(OC)cc2OC)ccc1OC
InChIInChI=1S/C23H24F2N2O8/c1-31-14-11-18(33-3)15(19(12-14)34-4)7-9-20(28)26-13-6-8-17(32-2)16(10-13)27-21(29)23(24,25)22(30)35-5/h6-12H,1-5H3,(H,26,28)(H,27,29)
InChIKeyLXZQACLZDZJNBN-UHFFFAOYSA-N
MW494.45 g/mol
LogP3.12
Rot. Bonds10

About methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate

methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate (PubChem CID 68957821) has the molecular formula C23H24F2N2O8 and a molecular weight of 494.45 g/mol. Its IUPAC name is methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate
PubChem CID68957821
Molecular FormulaC23H24F2N2O8
Molecular Weight494.45 g/mol
Exact Mass494.15
IUPAC Namemethyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate
SMILESCOC(=O)C(F)(F)C(=O)Nc1cc(NC(=O)C=Cc2c(OC)cc(OC)cc2OC)ccc1OC
InChIInChI=1S/C23H24F2N2O8/c1-31-14-11-18(33-3)15(19(12-14)34-4)7-9-20(28)26-13-6-8-17(32-2)16(10-13)27-21(29)23(24,25)22(30)35-5/h6-12H,1-5H3,(H,26,28)(H,27,29)
InChIKeyLXZQACLZDZJNBN-UHFFFAOYSA-N
XLogP3.12
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate with MolForge

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Related Compounds

(E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 10345448
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate
CID 91601755
3,5-diamino-N-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 68955710
N-(3-amino-4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 68957635
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]anilino]propanoic acid
CID 10342644
(E)-N-[4-methoxy-3-[[(Z)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 126519388
2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid
CID 67103062
2-hydroxy-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 87270050
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate
CID 67102938
2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid
CID 67103294
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate
CID 67102694
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid
CID 11419427

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate?
The IUPAC name of methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate (CID 68957821) is methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate.
What is the SMILES notation for methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate?
The canonical SMILES for methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate is COC(=O)C(F)(F)C(=O)Nc1cc(NC(=O)C=Cc2c(OC)cc(OC)cc2OC)ccc1OC.
What is the InChIKey of methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate?
The InChIKey is LXZQACLZDZJNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O8/c1-31-14-11-18(33-3)15(19(12-14)34-4)7-9-20(28)26-13-6-8-17(32-2)16(10-13)27-21(29)23(24,25)22(30)35-5/h6-12H,1-5H3,(H,26,28)(H,27,29).
What are the key properties of methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate?
methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate has a molecular weight of 494.45 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate is sourced from PubChem (CID 68957821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).