ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate

C39H35N3O4 — CID 141215606

IUPACethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCCOC(=O)C(O)C(c1ccc2cc(C(=O)NC)ccc2c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C39H35N3O4/c1-3-46-38(45)36(43)35(29-21-19-28-24-30(37(44)40-2)22-20-27(28)23-29)34-25-42(26-41-34)39(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-26,35-36,43H,3H2,1-2H3,(H,40,44)
InChIKeyDCUFNWRYTRLAAE-UHFFFAOYSA-N
MW609.73 g/mol
LogP6.29
Rot. Bonds10

About ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate

ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate (PubChem CID 141215606) has the molecular formula C39H35N3O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate
PubChem CID141215606
Molecular FormulaC39H35N3O4
Molecular Weight609.73 g/mol
Exact Mass609.26
IUPAC Nameethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate
SMILESCCOC(=O)C(O)C(c1ccc2cc(C(=O)NC)ccc2c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C39H35N3O4/c1-3-46-38(45)36(43)35(29-21-19-28-24-30(37(44)40-2)22-20-27(28)23-29)34-25-42(26-41-34)39(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-26,35-36,43H,3H2,1-2H3,(H,40,44)
InChIKeyDCUFNWRYTRLAAE-UHFFFAOYSA-N
XLogP6.29
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethoxy-6-[3-hydroxy-2-methyl-1-(1-tritylimidazol-4-yl)propyl]naphthalene-2-carboxamide
CID 87632573
2-[(S)-hydroxy-[6-(methylcarbamoyl)naphthalen-2-yl]-(1-tritylimidazol-4-yl)methyl]-3,3-dimethylbutanoic acid
CID 66650554
(3S)-3-hydroxy-2-methyl-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 66650487
propan-2-yl (3S)-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate
CID 57465811
(6-methoxynaphthalen-2-yl)-(1-tritylimidazol-4-yl)methanol
CID 11092260
(6-ethoxynaphthalen-2-yl)-(1-tritylimidazol-4-yl)methanone
CID 22664967
(4-ethoxy-2,6-diethylphenyl)-(1-tritylimidazol-4-yl)methanol
CID 58951941
ethyl 2,3-dihydroxy-3-[4-(methylcarbamoyl)phenyl]propanoate
CID 171866592
[butyl(ethoxy)phosphoryl]-(1-tritylimidazol-4-yl)methanol
CID 101389166
ethyl (3S)-3-[1-(benzenesulfonyl)imidazol-4-yl]-3-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]propanoate
CID 86715408
6-[(2S)-2,4-dihydroxy-2-(1-tritylimidazol-4-yl)butyl]naphthalene-2-carboxamide
CID 140549581
ethyl (2S,3S)-3-[(4-tert-butylbenzoyl)amino]-2-hydroxy-3-phenylpropanoate
CID 163362379

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate?
The IUPAC name of ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate (CID 141215606) is ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate is CCOC(=O)C(O)C(c1ccc2cc(C(=O)NC)ccc2c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate?
The InChIKey is DCUFNWRYTRLAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O4/c1-3-46-38(45)36(43)35(29-21-19-28-24-30(37(44)40-2)22-20-27(28)23-29)34-25-42(26-41-34)39(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-26,35-36,43H,3H2,1-2H3,(H,40,44).
What are the key properties of ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate?
ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate has a molecular weight of 609.73 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-[6-(methylcarbamoyl)naphthalen-2-yl]-3-(1-tritylimidazol-4-yl)propanoate is sourced from PubChem (CID 141215606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).