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

C25H22FNO6 — CID 130304857

IUPACmethyl 4-[(4-fluorophenyl)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)cc2)=CC1CC=O
InChIInChI=1S/C25H22FNO6/c1-32-25(31)21-18(11-12-28)13-20(24(30)27-14-16-7-9-19(26)10-8-16)22(29)23(21)33-15-17-5-3-2-4-6-17/h2-10,12-13,18H,11,14-15H2,1H3,(H,27,30)
InChIKeySIFNMPLSSYQWBO-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.80
Rot. Bonds9

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

methyl 4-[(4-fluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate (PubChem CID 130304857) has the molecular formula C25H22FNO6 and a molecular weight of 451.45 g/mol. Its IUPAC name is methyl 4-[(4-fluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate
PubChem CID130304857
Molecular FormulaC25H22FNO6
Molecular Weight451.45 g/mol
Exact Mass451.14
IUPAC Namemethyl 4-[(4-fluorophenyl)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)cc2)=CC1CC=O
InChIInChI=1S/C25H22FNO6/c1-32-25(31)21-18(11-12-28)13-20(24(30)27-14-16-7-9-19(26)10-8-16)22(29)23(21)33-15-17-5-3-2-4-6-17/h2-10,12-13,18H,11,14-15H2,1H3,(H,27,30)
InChIKeySIFNMPLSSYQWBO-UHFFFAOYSA-N
XLogP2.80
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.80
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 4-[(4-fluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate (CID 130304857) is methyl 4-[(4-fluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-[(4-fluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-[(4-fluorophenyl)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)cc2)=CC1CC=O.
What is the InChIKey of methyl 4-[(4-fluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate?
The InChIKey is SIFNMPLSSYQWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO6/c1-32-25(31)21-18(11-12-28)13-20(24(30)27-14-16-7-9-19(26)10-8-16)22(29)23(21)33-15-17-5-3-2-4-6-17/h2-10,12-13,18H,11,14-15H2,1H3,(H,27,30).
What are the key properties of methyl 4-[(4-fluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate?
methyl 4-[(4-fluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluorophenyl)methylcarbamoyl]-3-oxo-6-(2-oxoethyl)-2-phenylmethoxycyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 130304857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).