methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C36H33NO5 — CID 66912801

IUPACmethyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(OCCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C36H33NO5/c1-40-36(39)34(24-26-12-17-33(18-13-26)42-25-28-7-3-2-4-8-28)37-35(38)30-15-19-32(20-16-30)41-22-21-27-11-14-29-9-5-6-10-31(29)23-27/h2-20,23,34H,21-22,24-25H2,1H3,(H,37,38)
InChIKeyIUHLYEZRNDHCMK-UHFFFAOYSA-N
MW559.66 g/mol
LogP6.55
Rot. Bonds12

About methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 66912801) has the molecular formula C36H33NO5 and a molecular weight of 559.66 g/mol. Its IUPAC name is methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID66912801
Molecular FormulaC36H33NO5
Molecular Weight559.66 g/mol
Exact Mass559.24
IUPAC Namemethyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(OCCc2ccc3ccccc3c2)cc1
InChIInChI=1S/C36H33NO5/c1-40-36(39)34(24-26-12-17-33(18-13-26)42-25-28-7-3-2-4-8-28)37-35(38)30-15-19-32(20-16-30)41-22-21-27-11-14-29-9-5-6-10-31(29)23-27/h2-20,23,34H,21-22,24-25H2,1H3,(H,37,38)
InChIKeyIUHLYEZRNDHCMK-UHFFFAOYSA-N
XLogP6.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
methyl 3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoate;3-phenyl-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 160873206
1-N,4-N-bis[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065474
1-N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-N-[1-amino-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]benzene-1,4-dicarboxamide
CID 102065478
(2S)-3-(4-phenylmethoxyphenyl)-2-[[4-(2-quinolin-2-yloxyethoxy)benzoyl]amino]propanoic acid
CID 66913028
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl 3-phenyl-2-[[3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate
CID 58748843
N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide
CID 71452975
N-[(2S)-1-(methoxyamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzamide
CID 87914809

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 66912801) is methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1ccc(OCCc2ccc3ccccc3c2)cc1.
What is the InChIKey of methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is IUHLYEZRNDHCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO5/c1-40-36(39)34(24-26-12-17-33(18-13-26)42-25-28-7-3-2-4-8-28)37-35(38)30-15-19-32(20-16-30)41-22-21-27-11-14-29-9-5-6-10-31(29)23-27/h2-20,23,34H,21-22,24-25H2,1H3,(H,37,38).
What are the key properties of methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 559.66 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 66912801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).