[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate

C30H29NO3 — CID 67578255

IUPAC[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate
SMILESCCC(=O)Oc1cccc2c1CCC(Cc1coc(C(c3ccccc3)c3ccccc3)n1)C2
InChIInChI=1S/C30H29NO3/c1-2-28(32)34-27-15-9-14-24-18-21(16-17-26(24)27)19-25-20-33-30(31-25)29(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,20-21,29H,2,16-19H2,1H3
InChIKeyMLZJOZVTVRSAFH-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.52
Rot. Bonds7

About [6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate

[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate (PubChem CID 67578255) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is [6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate.

Molecular Properties

Compound Name[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate
PubChem CID67578255
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Name[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate
SMILESCCC(=O)Oc1cccc2c1CCC(Cc1coc(C(c3ccccc3)c3ccccc3)n1)C2
InChIInChI=1S/C30H29NO3/c1-2-28(32)34-27-15-9-14-24-18-21(16-17-26(24)27)19-25-20-33-30(31-25)29(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,20-21,29H,2,16-19H2,1H3
InChIKeyMLZJOZVTVRSAFH-UHFFFAOYSA-N
XLogP6.52
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Npp1-IN-1
CID 162649330
2-[[6-[(2-Benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 10551642
2-Methyl-4-[4-(4-phenylmethoxyphenyl)phenyl]-1,3-oxazole
CID 162657968
2-[[6-[(4-Benzhydryl-1,3-oxazol-2-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 10647333
5,6,7,8-Tetrahydronaphthalen-1-yl 2-phenyl-1,3-oxazole-4-carboxylate
CID 71460145
2-[[6-[(E)-2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 21842120
2-[[6-[2-[4-[3-(Trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 21842159
2-[[5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid
CID 53639858
2-[[6-[2-[4-[3-(Trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 53733084
[6-[2-[4-[3-(Trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethenyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
CID 57044601
[5-[2-[4-[3-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethylidene]-7,8-dihydro-6H-naphthalen-1-yl] acetate
CID 57132963
[6-[2-[4-[3-(Trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
CID 57237715

Frequently Asked Questions

What is the IUPAC name of [6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate?
The IUPAC name of [6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate (CID 67578255) is [6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate.
What is the SMILES notation for [6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate?
The canonical SMILES for [6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate is CCC(=O)Oc1cccc2c1CCC(Cc1coc(C(c3ccccc3)c3ccccc3)n1)C2.
What is the InChIKey of [6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate?
The InChIKey is MLZJOZVTVRSAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-2-28(32)34-27-15-9-14-24-18-21(16-17-26(24)27)19-25-20-33-30(31-25)29(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-15,20-21,29H,2,16-19H2,1H3.
What are the key properties of [6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate?
[6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate has a molecular weight of 451.57 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-benzhydryl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl] propanoate is sourced from PubChem (CID 67578255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).