methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate

C25H21F2NO6 — CID 130403133

IUPACmethyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(OCc2ccccc2)C(=O)C(C(=O)NCc2ccc(F)cc2F)=CC1CC=O
InChIInChI=1S/C25H21F2NO6/c1-33-25(32)21-16(9-10-29)11-19(22(30)23(21)34-14-15-5-3-2-4-6-15)24(31)28-13-17-7-8-18(26)12-20(17)27/h2-8,10-12,16H,9,13-14H2,1H3,(H,28,31)
InChIKeyFUACFXZFYLWHTK-UHFFFAOYSA-N
MW469.44 g/mol
LogP2.94
Rot. Bonds9

About methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate

methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate (PubChem CID 130403133) has the molecular formula C25H21F2NO6 and a molecular weight of 469.44 g/mol. Its IUPAC name is methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate
PubChem CID130403133
Molecular FormulaC25H21F2NO6
Molecular Weight469.44 g/mol
Exact Mass469.13
IUPAC Namemethyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C(OCc2ccccc2)C(=O)C(C(=O)NCc2ccc(F)cc2F)=CC1CC=O
InChIInChI=1S/C25H21F2NO6/c1-33-25(32)21-16(9-10-29)11-19(22(30)23(21)34-14-15-5-3-2-4-6-15)24(31)28-13-17-7-8-18(26)12-20(17)27/h2-8,10-12,16H,9,13-14H2,1H3,(H,28,31)
InChIKeyFUACFXZFYLWHTK-UHFFFAOYSA-N
XLogP2.94
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate (CID 130403133) is methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=C(OCc2ccccc2)C(=O)C(C(=O)NCc2ccc(F)cc2F)=CC1CC=O.
What is the InChIKey of methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate?
The InChIKey is FUACFXZFYLWHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO6/c1-33-25(32)21-16(9-10-29)11-19(22(30)23(21)34-14-15-5-3-2-4-6-15)24(31)28-13-17-7-8-18(26)12-20(17)27/h2-8,10-12,16H,9,13-14H2,1H3,(H,28,31).
What are the key properties of methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate?
methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate has a molecular weight of 469.44 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,4-difluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 130403133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).