1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one

C30H29NO4 — CID 127028319

IUPAC1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one
SMILESO=c1cc(-c2ccccc2OCc2ccc(Oc3ccccc3)cc2)ccn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C30H29NO4/c32-28-12-6-5-11-27(28)31-19-18-23(20-30(31)33)26-10-4-7-13-29(26)34-21-22-14-16-25(17-15-22)35-24-8-2-1-3-9-24/h1-4,7-10,13-20,27-28,32H,5-6,11-12,21H2/t27-,28-/m0/s1
InChIKeyMXIIWPVJBFWTJP-NSOVKSMOSA-N
MW467.57 g/mol
LogP6.36
Rot. Bonds7

About 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one

1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one (PubChem CID 127028319) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one
PubChem CID127028319
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Name1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one
SMILESO=c1cc(-c2ccccc2OCc2ccc(Oc3ccccc3)cc2)ccn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C30H29NO4/c32-28-12-6-5-11-27(28)31-19-18-23(20-30(31)33)26-10-4-7-13-29(26)34-21-22-14-16-25(17-15-22)35-24-8-2-1-3-9-24/h1-4,7-10,13-20,27-28,32H,5-6,11-12,21H2/t27-,28-/m0/s1
InChIKeyMXIIWPVJBFWTJP-NSOVKSMOSA-N
XLogP6.36
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one?
The IUPAC name of 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one (CID 127028319) is 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one.
What is the SMILES notation for 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one?
The canonical SMILES for 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one is O=c1cc(-c2ccccc2OCc2ccc(Oc3ccccc3)cc2)ccn1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one?
The InChIKey is MXIIWPVJBFWTJP-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H29NO4/c32-28-12-6-5-11-27(28)31-19-18-23(20-30(31)33)26-10-4-7-13-29(26)34-21-22-14-16-25(17-15-22)35-24-8-2-1-3-9-24/h1-4,7-10,13-20,27-28,32H,5-6,11-12,21H2/t27-,28-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one?
1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one has a molecular weight of 467.57 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-phenoxyphenyl)methoxy]phenyl]pyridin-2-one is sourced from PubChem (CID 127028319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).