3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione

C37H36N2O8 — CID 142497065

IUPAC3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H](CO)OCCn2ccc(=O)n(C(=O)c3ccccc3)c2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H36N2O8/c1-44-31-17-13-29(14-18-31)37(28-11-7-4-8-12-28,30-15-19-32(45-2)20-16-30)47-26-33(25-40)46-24-23-38-22-21-34(41)39(36(38)43)35(42)27-9-5-3-6-10-27/h3-22,33,40H,23-26H2,1-2H3/t33-/m0/s1
InChIKeyGTOKWTGPDWLMQY-XIFFEERXSA-N
MW636.70 g/mol
LogP4.10
Rot. Bonds14

About 3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione

3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione (PubChem CID 142497065) has the molecular formula C37H36N2O8 and a molecular weight of 636.70 g/mol. Its IUPAC name is 3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
PubChem CID142497065
Molecular FormulaC37H36N2O8
Molecular Weight636.70 g/mol
Exact Mass636.25
IUPAC Name3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H](CO)OCCn2ccc(=O)n(C(=O)c3ccccc3)c2=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H36N2O8/c1-44-31-17-13-29(14-18-31)37(28-11-7-4-8-12-28,30-15-19-32(45-2)20-16-30)47-26-33(25-40)46-24-23-38-22-21-34(41)39(36(38)43)35(42)27-9-5-3-6-10-27/h3-22,33,40H,23-26H2,1-2H3/t33-/m0/s1
InChIKeyGTOKWTGPDWLMQY-XIFFEERXSA-N
XLogP4.10
TPSA118.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.70
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-benzoyl-1-(2-naphthalen-2-yloxyethyl)pyrimidine-2,4-dione
CID 132500082
3-(3-benzoyl-2,4-dioxopyrimidin-1-yl)propanal
CID 170428858
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 23257701
1-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(5-bromopentoxy)propoxy]-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 139633696
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
3-benzoyl-1-[4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(3-hydroxypropylsulfanyl)butyl]-5-methylpyrimidine-2,4-dione;3-[4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-1-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]sulfanylpropyl methanesulfonate;methanesulfonyl chloride
CID 162255786
[(2R,6R)-6-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-propan-2-ylmorpholin-2-yl]methyl benzoate
CID 155681006
3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropanamide
CID 91429970
2-[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxyethanol
CID 142497056
2-[[2-(N-benzhydryl-4-methoxyanilino)-6-methoxypurin-9-yl]methoxy]-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-1-ol
CID 67883718
4-amino-3-[2-[tris(4-methoxyphenyl)methoxy]ethoxy]butanoic acid
CID 146036636
1-[3-(benzhydrylamino)propyl]-3-benzoylpyrimidine-2,4-dione
CID 131846915

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione (CID 142497065) is 3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione is COc1ccc(C(OC[C@H](CO)OCCn2ccc(=O)n(C(=O)c3ccccc3)c2=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione?
The InChIKey is GTOKWTGPDWLMQY-XIFFEERXSA-N. The full InChI is InChI=1S/C37H36N2O8/c1-44-31-17-13-29(14-18-31)37(28-11-7-4-8-12-28,30-15-19-32(45-2)20-16-30)47-26-33(25-40)46-24-23-38-22-21-34(41)39(36(38)43)35(42)27-9-5-3-6-10-27/h3-22,33,40H,23-26H2,1-2H3/t33-/m0/s1.
What are the key properties of 3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione?
3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione has a molecular weight of 636.70 g/mol, XLogP of 4.10, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[2-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 142497065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).