[[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate

C39H40O5 — CID 71618874

IUPAC[[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2ccccc2c1C(OC(=O)C(C)(C)C)c1ccccc1C(OC(=O)C(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C39H40O5/c1-38(2,3)36(40)43-34(29-22-14-17-25-15-8-10-18-27(25)29)30-20-12-13-21-31(30)35(44-37(41)39(4,5)6)33-28-19-11-9-16-26(28)23-24-32(33)42-7/h8-24,34-35H,1-7H3
InChIKeyACBVTRMFFQHUSU-UHFFFAOYSA-N
MW588.74 g/mol
LogP9.36
Rot. Bonds7

About [[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate

[[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate (PubChem CID 71618874) has the molecular formula C39H40O5 and a molecular weight of 588.74 g/mol. Its IUPAC name is [[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate
PubChem CID71618874
Molecular FormulaC39H40O5
Molecular Weight588.74 g/mol
Exact Mass588.29
IUPAC Name[[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate
SMILESCOc1ccc2ccccc2c1C(OC(=O)C(C)(C)C)c1ccccc1C(OC(=O)C(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C39H40O5/c1-38(2,3)36(40)43-34(29-22-14-17-25-15-8-10-18-27(25)29)30-20-12-13-21-31(30)35(44-37(41)39(4,5)6)33-28-19-11-9-16-26(28)23-24-32(33)42-7/h8-24,34-35H,1-7H3
InChIKeyACBVTRMFFQHUSU-UHFFFAOYSA-N
XLogP9.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

dinaphthalen-1-ylmethyl (2R)-2-(4-tert-butylphenyl)-2-fluoropropanoate
CID 102204034
dinaphthalen-1-ylmethyl 2-methyl-3-oxobutanoate
CID 102414342
[[2-[2,2-dimethylpropanoyloxy-(4-methylnaphthalen-1-yl)methyl]phenyl]-phenylmethyl] 2,2-dimethylpropanoate
CID 71618871
methyl 2-chloro-2-(2-methoxynaphthalen-1-yl)acetate
CID 62224921
(3S)-3-amino-3-(2-methoxynaphthalen-1-yl)-2,2-dimethylpropan-1-ol
CID 171243957
3-amino-2-(2-methoxynaphthalen-1-yl)propanoic acid
CID 117364728
3-amino-3-(2-methoxynaphthalen-1-yl)propanoic acid
CID 16642007
methyl (3S)-3-amino-3-(2-methoxynaphthalen-1-yl)propanoate
CID 61150374
2,2,2-trifluoro-N-[2-hydroxy-1-(2-methoxynaphthalen-1-yl)-2-methylpropyl]acetamide
CID 23091176
2-(2-methoxynaphthalen-1-yl)-2-(propan-2-ylamino)acetic acid
CID 43754305
1-(2-methoxynaphthalen-1-yl)-3-methylbutan-1-ol
CID 63895549
1-anthracen-1-ylethyl 2,2-dimethylpropanoate
CID 148923843

Frequently Asked Questions

What is the IUPAC name of [[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate?
The IUPAC name of [[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate (CID 71618874) is [[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate is COc1ccc2ccccc2c1C(OC(=O)C(C)(C)C)c1ccccc1C(OC(=O)C(C)(C)C)c1cccc2ccccc12.
What is the InChIKey of [[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate?
The InChIKey is ACBVTRMFFQHUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O5/c1-38(2,3)36(40)43-34(29-22-14-17-25-15-8-10-18-27(25)29)30-20-12-13-21-31(30)35(44-37(41)39(4,5)6)33-28-19-11-9-16-26(28)23-24-32(33)42-7/h8-24,34-35H,1-7H3.
What are the key properties of [[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate?
[[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate has a molecular weight of 588.74 g/mol, XLogP of 9.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[2,2-dimethylpropanoyloxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-naphthalen-1-ylmethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 71618874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).