benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate

C39H52FNO7 — CID 145114963

IUPACbenzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.CC(OCc1ccccc1)[C@H](OCC1CC1)C(CCOCCC(=O)OCc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C34H41FO5.C5H11NO2/c1-26(38-23-28-8-4-2-5-9-28)34(40-25-30-12-13-30)31(22-27-14-16-32(35)17-15-27)18-20-37-21-19-33(36)39-24-29-10-6-3-7-11-29;1-5(2,3)8-4(6)7/h2-11,14-17,26,30-31,34H,12-13,18-25H2,1H3;1-3H3,(H2,6,7)/t26?,31?,34-;/m0./s1
InChIKeyDNRZLHYXVLHEJY-OTFLOLDRSA-N
MW665.84 g/mol
LogP7.81
Rot. Bonds18

About benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate

benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate (PubChem CID 145114963) has the molecular formula C39H52FNO7 and a molecular weight of 665.84 g/mol. Its IUPAC name is benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate.

Molecular Properties

Compound Namebenzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate
PubChem CID145114963
Molecular FormulaC39H52FNO7
Molecular Weight665.84 g/mol
Exact Mass665.37
IUPAC Namebenzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.CC(OCc1ccccc1)[C@H](OCC1CC1)C(CCOCCC(=O)OCc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C34H41FO5.C5H11NO2/c1-26(38-23-28-8-4-2-5-9-28)34(40-25-30-12-13-30)31(22-27-14-16-32(35)17-15-27)18-20-37-21-19-33(36)39-24-29-10-6-3-7-11-29;1-5(2,3)8-4(6)7/h2-11,14-17,26,30-31,34H,12-13,18-25H2,1H3;1-3H3,(H2,6,7)/t26?,31?,34-;/m0./s1
InChIKeyDNRZLHYXVLHEJY-OTFLOLDRSA-N
XLogP7.81
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate with MolForge

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Related Compounds

benzyl (2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;(2S)-3-[(3S,4R,5S)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-hydroxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 157326980
benzyl (Z,6R,7R,8S)-7-(cyclopropylmethoxy)-6-[(4-fluorophenyl)methyl]-8-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-2-enoate;1-[(2S,3R,4S)-3-(cyclopropylmethoxy)-2-ethenyl-4-[(4-methoxyphenyl)methoxy]pentyl]-4-fluorobenzene
CID 159081457
3-[(5R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-methyl-6-phenyl-5-phenylmethoxyhexoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121455446
tert-butyl carbamate;methyl 4-[1-(4-fluorophenyl)-4-phenylmethoxypentan-2-yl]oxybutanoate
CID 145073978
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
benzyl carbamate;tert-butyl carbamate;3-phenylpropanoic acid
CID 143560152
benzyl (4R)-5-amino-4-[[(2S,3R)-2-amino-3-phenylmethoxybutanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 22802672
benzyl 3-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]-2,2-bis[[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]methyl]propoxy]propanoate
CID 176754637
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate
CID 121340314
benzyl carbamate;tert-butyl 3-fluoropropanoate
CID 142900650

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate?
The IUPAC name of benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate (CID 145114963) is benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate.
What is the SMILES notation for benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate?
The canonical SMILES for benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate is CC(C)(C)OC(N)=O.CC(OCc1ccccc1)[C@H](OCC1CC1)C(CCOCCC(=O)OCc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate?
The InChIKey is DNRZLHYXVLHEJY-OTFLOLDRSA-N. The full InChI is InChI=1S/C34H41FO5.C5H11NO2/c1-26(38-23-28-8-4-2-5-9-28)34(40-25-30-12-13-30)31(22-27-14-16-32(35)17-15-27)18-20-37-21-19-33(36)39-24-29-10-6-3-7-11-29;1-5(2,3)8-4(6)7/h2-11,14-17,26,30-31,34H,12-13,18-25H2,1H3;1-3H3,(H2,6,7)/t26?,31?,34-;/m0./s1.
What are the key properties of benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate?
benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate has a molecular weight of 665.84 g/mol, XLogP of 7.81, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4R)-4-(cyclopropylmethoxy)-3-[(4-fluorophenyl)methyl]-5-phenylmethoxyhexoxy]propanoate;tert-butyl carbamate is sourced from PubChem (CID 145114963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).