benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol

C41H45NO8 — CID 161315698

IUPACbenzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol
SMILESCCC[C@H](O)c1ccc(O)c(O)c1.CN(C[C@H](O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H31NO5.C10H14O3/c1-32(31(34)37-23-26-15-9-4-10-16-26)20-28(33)27-17-18-29(35-21-24-11-5-2-6-12-24)30(19-27)36-22-25-13-7-3-8-14-25;1-2-3-8(11)7-4-5-9(12)10(13)6-7/h2-19,28,33H,20-23H2,1H3;4-6,8,11-13H,2-3H2,1H3/t28-;8-/m00/s1
InChIKeyVJLSCBBSQNQPFO-HLQWJMFYSA-N
MW679.81 g/mol
LogP8.08
Rot. Bonds14

About benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol

benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol (PubChem CID 161315698) has the molecular formula C41H45NO8 and a molecular weight of 679.81 g/mol. Its IUPAC name is benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol.

Molecular Properties

Compound Namebenzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol
PubChem CID161315698
Molecular FormulaC41H45NO8
Molecular Weight679.81 g/mol
Exact Mass679.31
IUPAC Namebenzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol
SMILESCCC[C@H](O)c1ccc(O)c(O)c1.CN(C[C@H](O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H31NO5.C10H14O3/c1-32(31(34)37-23-26-15-9-4-10-16-26)20-28(33)27-17-18-29(35-21-24-11-5-2-6-12-24)30(19-27)36-22-25-13-7-3-8-14-25;1-2-3-8(11)7-4-5-9(12)10(13)6-7/h2-19,28,33H,20-23H2,1H3;4-6,8,11-13H,2-3H2,1H3/t28-;8-/m00/s1
InChIKeyVJLSCBBSQNQPFO-HLQWJMFYSA-N
XLogP8.08
TPSA128.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.81
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-3-phenylmethoxyphenyl)butan-1-ol
CID 83951248
4-[2-(dipropylamino)-1-hydroxyethyl]-2-phenylmethoxyphenol
CID 56625182
1-(3-chloro-4-phenylmethoxyphenyl)butan-1-ol
CID 83952820
3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 142645838
benzyl N-[2-[3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-N-methylcarbamate
CID 146186944
4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
CID 162227064
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)-2,3-dihydroxypropanoate
CID 171867271
benzyl N-methyl-N-(2-propylheptyl)carbamate
CID 139325208
ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid
CID 70351528
benzyl N-[5-[(1R)-2-[benzyl-[2,2-bis(4-hydroxy-3-methylphenyl)ethyl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]-N-methylsulfonylcarbamate
CID 70144514
4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 22005903
(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol?
The IUPAC name of benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol (CID 161315698) is benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol.
What is the SMILES notation for benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol?
The canonical SMILES for benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol is CCC[C@H](O)c1ccc(O)c(O)c1.CN(C[C@H](O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol?
The InChIKey is VJLSCBBSQNQPFO-HLQWJMFYSA-N. The full InChI is InChI=1S/C31H31NO5.C10H14O3/c1-32(31(34)37-23-26-15-9-4-10-16-26)20-28(33)27-17-18-29(35-21-24-11-5-2-6-12-24)30(19-27)36-22-25-13-7-3-8-14-25;1-2-3-8(11)7-4-5-9(12)10(13)6-7/h2-19,28,33H,20-23H2,1H3;4-6,8,11-13H,2-3H2,1H3/t28-;8-/m00/s1.
What are the key properties of benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol?
benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol has a molecular weight of 679.81 g/mol, XLogP of 8.08, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-2-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxyethyl]-N-methylcarbamate;4-[(1S)-1-hydroxybutyl]benzene-1,2-diol is sourced from PubChem (CID 161315698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).