benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate

C28H26O3 — CID 10409302

IUPACbenzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate
SMILESO=C(OCc1ccccc1)C(COCc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C28H26O3/c29-28(31-20-23-12-5-2-6-13-23)26(21-30-19-22-10-3-1-4-11-22)18-25-16-9-15-24-14-7-8-17-27(24)25/h1-17,26H,18-21H2
InChIKeyOPKXKQKXPOLPGT-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.96
Rot. Bonds9

About benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate

benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate (PubChem CID 10409302) has the molecular formula C28H26O3 and a molecular weight of 410.51 g/mol. Its IUPAC name is benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate.

Molecular Properties

Compound Namebenzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate
PubChem CID10409302
Molecular FormulaC28H26O3
Molecular Weight410.51 g/mol
Exact Mass410.19
IUPAC Namebenzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate
SMILESO=C(OCc1ccccc1)C(COCc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C28H26O3/c29-28(31-20-23-12-5-2-6-13-23)26(21-30-19-22-10-3-1-4-11-22)18-25-16-9-15-24-14-7-8-17-27(24)25/h1-17,26H,18-21H2
InChIKeyOPKXKQKXPOLPGT-UHFFFAOYSA-N
XLogP5.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl (2R)-2-benzyl-3-naphthalen-1-ylpropanoate
CID 24773275
naphthalen-1-ylmethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 141427624
2-methyl-3-naphthalen-1-yl-N-(2-phenylmethoxyethyl)propanamide
CID 133202094
2-(naphthalen-1-ylmethyl)-5-phenylpentanoic acid
CID 14600094
(2R)-2-(hydroxymethyl)-3-naphthalen-1-ylpropanoic acid
CID 10466391
(3,5-dimethylphenyl)methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 10314783
2-(hydroxymethyl)-3-phenylmethoxypropanoic acid
CID 151037448
1-(2-phenylmethoxyethyl)naphthalene
CID 71507589
benzyl (2R)-3-naphthalen-1-yl-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]propanoate
CID 10973421
CID 54567546
CID 54567546
(2S)-2-(azaniumylmethyl)-3-naphthalen-1-ylpropanoate
CID 29061426
benzyl 4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(naphthalen-1-ylmethyl)-4-oxobutanoate
CID 18658183

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate?
The IUPAC name of benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate (CID 10409302) is benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate.
What is the SMILES notation for benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate?
The canonical SMILES for benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate is O=C(OCc1ccccc1)C(COCc1ccccc1)Cc1cccc2ccccc12.
What is the InChIKey of benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate?
The InChIKey is OPKXKQKXPOLPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O3/c29-28(31-20-23-12-5-2-6-13-23)26(21-30-19-22-10-3-1-4-11-22)18-25-16-9-15-24-14-7-8-17-27(24)25/h1-17,26H,18-21H2.
What are the key properties of benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate?
benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate has a molecular weight of 410.51 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(naphthalen-1-ylmethyl)-3-phenylmethoxypropanoate is sourced from PubChem (CID 10409302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).