tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate

C31H38ClNO6 — CID 59837309

IUPACtert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate
SMILESCOCC(CO)(CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H38ClNO6/c1-30(2,3)39-29(35)33-31(21-34,22-36-4)17-9-12-24-15-16-27(19-28(24)32)38-26-14-8-13-25(18-26)37-20-23-10-6-5-7-11-23/h5-8,10-11,13-16,18-19,34H,9,12,17,20-22H2,1-4H3,(H,33,35)
InChIKeyFJUHEXRJAMFDTF-UHFFFAOYSA-N
MW556.10 g/mol
LogP6.94
Rot. Bonds13

About tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate

tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate (PubChem CID 59837309) has the molecular formula C31H38ClNO6 and a molecular weight of 556.10 g/mol. Its IUPAC name is tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate
PubChem CID59837309
Molecular FormulaC31H38ClNO6
Molecular Weight556.10 g/mol
Exact Mass555.24
IUPAC Nametert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate
SMILESCOCC(CO)(CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H38ClNO6/c1-30(2,3)39-29(35)33-31(21-34,22-36-4)17-9-12-24-15-16-27(19-28(24)32)38-26-14-8-13-25(18-26)37-20-23-10-6-5-7-11-23/h5-8,10-11,13-16,18-19,34H,9,12,17,20-22H2,1-4H3,(H,33,35)
InChIKeyFJUHEXRJAMFDTF-UHFFFAOYSA-N
XLogP6.94
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.10
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate with MolForge

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Related Compounds

5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 142674094
CID 67076965
CID 67076965
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol
CID 10275107
tert-butyl N-[7-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-4-(hydroxymethyl)hept-2-en-4-yl]carbamate
CID 91004743
tert-butyl N-[(2R)-5-[2-chloro-4-(3-methylphenoxy)phenyl]-1-dimethoxyphosphoryloxy-2-methylpentan-2-yl]carbamate
CID 58022577
methyl 2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]-2-(hydroxymethyl)pent-4-ynoate
CID 23078193
2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol
CID 10118339
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate
CID 67287255
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride
CID 68588137
[2-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-2-methylpentyl] dihydrogen phosphate
CID 58672855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate (CID 59837309) is tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate is COCC(CO)(CCCc1ccc(Oc2cccc(OCc3ccccc3)c2)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate?
The InChIKey is FJUHEXRJAMFDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClNO6/c1-30(2,3)39-29(35)33-31(21-34,22-36-4)17-9-12-24-15-16-27(19-28(24)32)38-26-14-8-13-25(18-26)37-20-23-10-6-5-7-11-23/h5-8,10-11,13-16,18-19,34H,9,12,17,20-22H2,1-4H3,(H,33,35).
What are the key properties of tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate?
tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate has a molecular weight of 556.10 g/mol, XLogP of 6.94, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate is sourced from PubChem (CID 59837309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).