methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate

C30H25ClFNO5 — CID 66669025

IUPACmethyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(C(CC(=O)c3ccc(=O)n(C)c3)c3ccc(Cl)cc3C)cc2F)c1
InChIInChI=1S/C30H25ClFNO5/c1-18-13-22(31)9-10-24(18)25(16-27(34)21-8-12-29(35)33(2)17-21)19-7-11-28(26(32)15-19)38-23-6-4-5-20(14-23)30(36)37-3/h4-15,17,25H,16H2,1-3H3
InChIKeyWCVUVOKIBFMSQV-UHFFFAOYSA-N
MW533.98 g/mol
LogP6.47
Rot. Bonds8

About methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate

methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate (PubChem CID 66669025) has the molecular formula C30H25ClFNO5 and a molecular weight of 533.98 g/mol. Its IUPAC name is methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate
PubChem CID66669025
Molecular FormulaC30H25ClFNO5
Molecular Weight533.98 g/mol
Exact Mass533.14
IUPAC Namemethyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(C(CC(=O)c3ccc(=O)n(C)c3)c3ccc(Cl)cc3C)cc2F)c1
InChIInChI=1S/C30H25ClFNO5/c1-18-13-22(31)9-10-24(18)25(16-27(34)21-8-12-29(35)33(2)17-21)19-7-11-28(26(32)15-19)38-23-6-4-5-20(14-23)30(36)37-3/h4-15,17,25H,16H2,1-3H3
InChIKeyWCVUVOKIBFMSQV-UHFFFAOYSA-N
XLogP6.47
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.98
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate?
The IUPAC name of methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate (CID 66669025) is methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate.
What is the SMILES notation for methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate?
The canonical SMILES for methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate is COC(=O)c1cccc(Oc2ccc(C(CC(=O)c3ccc(=O)n(C)c3)c3ccc(Cl)cc3C)cc2F)c1.
What is the InChIKey of methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate?
The InChIKey is WCVUVOKIBFMSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFNO5/c1-18-13-22(31)9-10-24(18)25(16-27(34)21-8-12-29(35)33(2)17-21)19-7-11-28(26(32)15-19)38-23-6-4-5-20(14-23)30(36)37-3/h4-15,17,25H,16H2,1-3H3.
What are the key properties of methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate?
methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate has a molecular weight of 533.98 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-2-fluorophenoxy]benzoate is sourced from PubChem (CID 66669025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).