tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate

C31H34BrNO5 — CID 167345979

IUPACtert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate
SMILESCOc1cc(C(=O)/C=C/c2cc(Br)ccc2C)c(CCNC(=O)OC(C)(C)C)cc1OCc1ccccc1
InChIInChI=1S/C31H34BrNO5/c1-21-11-13-25(32)17-23(21)12-14-27(34)26-19-28(36-5)29(37-20-22-9-7-6-8-10-22)18-24(26)15-16-33-30(35)38-31(2,3)4/h6-14,17-19H,15-16,20H2,1-5H3,(H,33,35)/b14-12+
InChIKeyYHZSXUZQPZQQII-WYMLVPIESA-N
MW580.52 g/mol
LogP7.31
Rot. Bonds10

About tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate

tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate (PubChem CID 167345979) has the molecular formula C31H34BrNO5 and a molecular weight of 580.52 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate
PubChem CID167345979
Molecular FormulaC31H34BrNO5
Molecular Weight580.52 g/mol
Exact Mass579.16
IUPAC Nametert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate
SMILESCOc1cc(C(=O)/C=C/c2cc(Br)ccc2C)c(CCNC(=O)OC(C)(C)C)cc1OCc1ccccc1
InChIInChI=1S/C31H34BrNO5/c1-21-11-13-25(32)17-23(21)12-14-27(34)26-19-28(36-5)29(37-20-22-9-7-6-8-10-22)18-24(26)15-16-33-30(35)38-31(2,3)4/h6-14,17-19H,15-16,20H2,1-5H3,(H,33,35)/b14-12+
InChIKeyYHZSXUZQPZQQII-WYMLVPIESA-N
XLogP7.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4,5-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]phenyl]ethyl]acetamide
CID 14361386
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
CID 71735015
propyl N-[2-(5-bromo-2-phenylmethoxyphenyl)ethyl]carbamate
CID 129163589
benzyl N-[2-(2-iodo-4,5-dimethoxyphenyl)ethyl]carbamate
CID 56697981
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
tert-butyl N-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]carbamate
CID 59596853
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]prop-2-enamide
CID 121395814
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
3-(2-hydroxy-4-phenylmethoxyphenyl)-1-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 139826440
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-one
CID 15887379

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate (CID 167345979) is tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate is COc1cc(C(=O)/C=C/c2cc(Br)ccc2C)c(CCNC(=O)OC(C)(C)C)cc1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate?
The InChIKey is YHZSXUZQPZQQII-WYMLVPIESA-N. The full InChI is InChI=1S/C31H34BrNO5/c1-21-11-13-25(32)17-23(21)12-14-27(34)26-19-28(36-5)29(37-20-22-9-7-6-8-10-22)18-24(26)15-16-33-30(35)38-31(2,3)4/h6-14,17-19H,15-16,20H2,1-5H3,(H,33,35)/b14-12+.
What are the key properties of tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate?
tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate has a molecular weight of 580.52 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate is sourced from PubChem (CID 167345979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).