tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate

C29H34BrNO4 — CID 172524590

IUPACtert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate
SMILESCCc1ccccc1OCc1cc(Br)cc(-c2cccc(C(CCO)NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C29H34BrNO4/c1-5-21-9-6-7-12-27(21)34-19-20-15-24(18-25(30)16-20)22-10-8-11-23(17-22)26(13-14-32)31-28(33)35-29(2,3)4/h6-12,15-18,26,32H,5,13-14,19H2,1-4H3,(H,31,33)
InChIKeyFYNOBOKRLCZKBM-UHFFFAOYSA-N
MW540.50 g/mol
LogP7.21
Rot. Bonds9

About tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate

tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate (PubChem CID 172524590) has the molecular formula C29H34BrNO4 and a molecular weight of 540.50 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate
PubChem CID172524590
Molecular FormulaC29H34BrNO4
Molecular Weight540.50 g/mol
Exact Mass539.17
IUPAC Nametert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate
SMILESCCc1ccccc1OCc1cc(Br)cc(-c2cccc(C(CCO)NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C29H34BrNO4/c1-5-21-9-6-7-12-27(21)34-19-20-15-24(18-25(30)16-20)22-10-8-11-23(17-22)26(13-14-32)31-28(33)35-29(2,3)4/h6-12,15-18,26,32H,5,13-14,19H2,1-4H3,(H,31,33)
InChIKeyFYNOBOKRLCZKBM-UHFFFAOYSA-N
XLogP7.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[3-[3-[(2-ethylphenoxy)methyl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 144778248
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetic acid
CID 123305258
methyl 2-[2-[[3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-5-[3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate
CID 121347575
methyl 2-[2-[[3-bromo-5-[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl]methoxy]phenyl]acetate
CID 172524390
tert-butyl 2-[2-[(3-bromo-5-methylphenyl)methoxy]phenyl]acetate
CID 121354476
methyl 2-[2-[[3-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(3-oxa-9-azaspiro[5.5]undecan-9-yl)phenyl]methoxy]phenyl]acetate
CID 172524608
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
(2S)-4-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170945967
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl 2-[2-[[3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 144778282
tert-butyl 3-[3-[3-(1-anilino-2,2,2-trifluoroethyl)-5-[[2-(2-methoxy-2-oxoethyl)phenoxy]methyl]phenyl]phenyl]propanoate
CID 161115463

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate (CID 172524590) is tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate is CCc1ccccc1OCc1cc(Br)cc(-c2cccc(C(CCO)NC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate?
The InChIKey is FYNOBOKRLCZKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrNO4/c1-5-21-9-6-7-12-27(21)34-19-20-15-24(18-25(30)16-20)22-10-8-11-23(17-22)26(13-14-32)31-28(33)35-29(2,3)4/h6-12,15-18,26,32H,5,13-14,19H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate?
tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate has a molecular weight of 540.50 g/mol, XLogP of 7.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[3-bromo-5-[(2-ethylphenoxy)methyl]phenyl]phenyl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 172524590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).