2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one

C29H29NO3 — CID 146318582

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one
SMILESCC1(C)CCN(c2ccc(-c3oc4ccccc4c(=O)c3OCc3ccccc3)cc2)CC1
InChIInChI=1S/C29H29NO3/c1-29(2)16-18-30(19-17-29)23-14-12-22(13-15-23)27-28(32-20-21-8-4-3-5-9-21)26(31)24-10-6-7-11-25(24)33-27/h3-15H,16-20H2,1-2H3
InChIKeyLYBQPLSJMFEEJN-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.67
Rot. Bonds5

About 2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one

2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one (PubChem CID 146318582) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one
PubChem CID146318582
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one
SMILESCC1(C)CCN(c2ccc(-c3oc4ccccc4c(=O)c3OCc3ccccc3)cc2)CC1
InChIInChI=1S/C29H29NO3/c1-29(2)16-18-30(19-17-29)23-14-12-22(13-15-23)27-28(32-20-21-8-4-3-5-9-21)26(31)24-10-6-7-11-25(24)33-27/h3-15H,16-20H2,1-2H3
InChIKeyLYBQPLSJMFEEJN-UHFFFAOYSA-N
XLogP6.67
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenyl)-3-phenylmethoxychromen-4-one
CID 175470082
3-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-4,6-difluoro-5-phenylmethoxy-1H-benzimidazol-2-one
CID 163233326
methyl 4-oxo-2-(4-phenylmethoxyphenyl)chromene-3-carboxylate
CID 14791371
2-(4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 735034
3-(oxiran-2-ylmethoxy)-2-phenylchromen-4-one
CID 87249691
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
6-chloro-2-(furan-3-yl)-3-phenylmethoxychromen-4-one
CID 102287336
[2-(4-morpholin-4-ylphenyl)-1-benzofuran-3-yl]methanol
CID 11255320
3-O-benzyl 1-O-[4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-yl] 2-propylpropanedioate
CID 67391933
2-(4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 735033
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11181398
2-(4-chlorophenyl)-3-(2-piperidin-1-ylethoxy)chromen-4-one
CID 39773615

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one (CID 146318582) is 2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one is CC1(C)CCN(c2ccc(-c3oc4ccccc4c(=O)c3OCc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one?
The InChIKey is LYBQPLSJMFEEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-29(2)16-18-30(19-17-29)23-14-12-22(13-15-23)27-28(32-20-21-8-4-3-5-9-21)26(31)24-10-6-7-11-25(24)33-27/h3-15H,16-20H2,1-2H3.
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one?
2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one has a molecular weight of 439.56 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]-3-phenylmethoxychromen-4-one is sourced from PubChem (CID 146318582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).