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

C30H25ClFNO5 — CID 66668866

IUPACmethyl 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(2-fluorophenoxy)benzoate
SMILESCOC(=O)c1cccc(Oc2ccccc2F)c1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(Cl)cc1C
InChIInChI=1S/C30H25ClFNO5/c1-18-15-20(31)12-13-21(18)23(16-25(34)19-11-14-28(35)33(2)17-19)29-22(30(36)37-3)7-6-10-27(29)38-26-9-5-4-8-24(26)32/h4-15,17,23H,16H2,1-3H3
InChIKeyHJQNWVCKVLEPRQ-UHFFFAOYSA-N
MW533.98 g/mol
LogP6.47
Rot. Bonds8

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

methyl 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(2-fluorophenoxy)benzoate (PubChem CID 66668866) has the molecular formula C30H25ClFNO5 and a molecular weight of 533.98 g/mol. Its IUPAC name is methyl 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(2-fluorophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(2-fluorophenoxy)benzoate
PubChem CID66668866
Molecular FormulaC30H25ClFNO5
Molecular Weight533.98 g/mol
Exact Mass533.14
IUPAC Namemethyl 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(2-fluorophenoxy)benzoate
SMILESCOC(=O)c1cccc(Oc2ccccc2F)c1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(Cl)cc1C
InChIInChI=1S/C30H25ClFNO5/c1-18-15-20(31)12-13-21(18)23(16-25(34)19-11-14-28(35)33(2)17-19)29-22(30(36)37-3)7-6-10-27(29)38-26-9-5-4-8-24(26)32/h4-15,17,23H,16H2,1-3H3
InChIKeyHJQNWVCKVLEPRQ-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(2-fluorophenoxy)benzoate?
The IUPAC name of methyl 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(2-fluorophenoxy)benzoate (CID 66668866) is methyl 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(2-fluorophenoxy)benzoate.
What is the SMILES notation for methyl 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(2-fluorophenoxy)benzoate?
The canonical SMILES for methyl 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(2-fluorophenoxy)benzoate is COC(=O)c1cccc(Oc2ccccc2F)c1C(CC(=O)c1ccc(=O)n(C)c1)c1ccc(Cl)cc1C.
What is the InChIKey of methyl 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(2-fluorophenoxy)benzoate?
The InChIKey is HJQNWVCKVLEPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFNO5/c1-18-15-20(31)12-13-21(18)23(16-25(34)19-11-14-28(35)33(2)17-19)29-22(30(36)37-3)7-6-10-27(29)38-26-9-5-4-8-24(26)32/h4-15,17,23H,16H2,1-3H3.
What are the key properties of methyl 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(2-fluorophenoxy)benzoate?
methyl 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(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 2-[1-(4-chloro-2-methylphenyl)-3-(1-methyl-6-oxo-3-pyridinyl)-3-oxopropyl]-3-(2-fluorophenoxy)benzoate is sourced from PubChem (CID 66668866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).