5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate

C25H28ClF2NO6 — CID 122598578

IUPAC5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate
SMILESCOc1c(C(=O)OC(C)C)n([C@H]2CCCC[C@@H]2C)cc(C(=O)OCc2ccc(F)c(Cl)c2F)c1=O
InChIInChI=1S/C25H28ClF2NO6/c1-13(2)35-25(32)21-23(33-4)22(30)16(11-29(21)18-8-6-5-7-14(18)3)24(31)34-12-15-9-10-17(27)19(26)20(15)28/h9-11,13-14,18H,5-8,12H2,1-4H3/t14-,18-/m0/s1
InChIKeyALOQNXQWUPZIMA-KSSFIOAISA-N
MW511.95 g/mol
LogP5.46
Rot. Bonds7

About 5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate

5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate (PubChem CID 122598578) has the molecular formula C25H28ClF2NO6 and a molecular weight of 511.95 g/mol. Its IUPAC name is 5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate
PubChem CID122598578
Molecular FormulaC25H28ClF2NO6
Molecular Weight511.95 g/mol
Exact Mass511.16
IUPAC Name5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate
SMILESCOc1c(C(=O)OC(C)C)n([C@H]2CCCC[C@@H]2C)cc(C(=O)OCc2ccc(F)c(Cl)c2F)c1=O
InChIInChI=1S/C25H28ClF2NO6/c1-13(2)35-25(32)21-23(33-4)22(30)16(11-29(21)18-8-6-5-7-14(18)3)24(31)34-12-15-9-10-17(27)19(26)20(15)28/h9-11,13-14,18H,5-8,12H2,1-4H3/t14-,18-/m0/s1
InChIKeyALOQNXQWUPZIMA-KSSFIOAISA-N
XLogP5.46
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.95
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate with MolForge

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Related Compounds

5-O-methyl 2-O-propan-2-yl 3-methoxy-4-oxo-1-[(1S,2S)-2-phenylmethoxycyclohexyl]pyridine-2,5-dicarboxylate
CID 129065867
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
molecular hydrogen;propan-2-yl 5-[(2,4-difluoro-3-methylphenyl)methylcarbamoyl]-3-methoxy-1-(2-methoxy-3-methyloxolan-3-yl)-4-oxopyridine-2-carboxylate
CID 145112079
(9R,11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-9-(methoxymethyl)-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 122597309
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
dimethyl 3-methoxy-4-oxo-1-[(3R,4S)-4-(phenylmethoxycarbonylamino)oxolan-3-yl]pyridine-2,5-dicarboxylate
CID 121424484
methyl (2S)-4-[(3-chloro-2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 139534290
(1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide
CID 129094872
(2-chlorophenyl)methyl 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylate
CID 46861147
propan-2-yl 7-[3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate;hydrochloride
CID 67311906
4-methoxybutyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 146717195
1-(2-chloro-4-fluoro-3-methoxyphenyl)propan-2-one
CID 54232083

Frequently Asked Questions

What is the IUPAC name of 5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate?
The IUPAC name of 5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate (CID 122598578) is 5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate.
What is the SMILES notation for 5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate?
The canonical SMILES for 5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate is COc1c(C(=O)OC(C)C)n([C@H]2CCCC[C@@H]2C)cc(C(=O)OCc2ccc(F)c(Cl)c2F)c1=O.
What is the InChIKey of 5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate?
The InChIKey is ALOQNXQWUPZIMA-KSSFIOAISA-N. The full InChI is InChI=1S/C25H28ClF2NO6/c1-13(2)35-25(32)21-23(33-4)22(30)16(11-29(21)18-8-6-5-7-14(18)3)24(31)34-12-15-9-10-17(27)19(26)20(15)28/h9-11,13-14,18H,5-8,12H2,1-4H3/t14-,18-/m0/s1.
What are the key properties of 5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate?
5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate has a molecular weight of 511.95 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(3-chloro-2,4-difluorophenyl)methyl] 2-O-propan-2-yl 3-methoxy-1-[(1S,2S)-2-methylcyclohexyl]-4-oxopyridine-2,5-dicarboxylate is sourced from PubChem (CID 122598578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).