benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate

C18H18BrNO4 — CID 169472900

IUPACbenzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
SMILESCOc1cc(Br)c(C=CCNC(=O)OCc2ccccc2)cc1O
InChIInChI=1S/C18H18BrNO4/c1-23-17-11-15(19)14(10-16(17)21)8-5-9-20-18(22)24-12-13-6-3-2-4-7-13/h2-8,10-11,21H,9,12H2,1H3,(H,20,22)
InChIKeyBCLLPZKRQOYVMV-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.10
Rot. Bonds6

About benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate

benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate (PubChem CID 169472900) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
PubChem CID169472900
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Namebenzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
SMILESCOc1cc(Br)c(C=CCNC(=O)OCc2ccccc2)cc1O
InChIInChI=1S/C18H18BrNO4/c1-23-17-11-15(19)14(10-16(17)21)8-5-9-20-18(22)24-12-13-6-3-2-4-7-13/h2-8,10-11,21H,9,12H2,1H3,(H,20,22)
InChIKeyBCLLPZKRQOYVMV-UHFFFAOYSA-N
XLogP4.10
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
tert-butyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169468785
4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472191
2-methoxy-6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472202
benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169472876
benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate
CID 169472998
methyl 4-hydroxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoate
CID 169472193
benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate
CID 169471640
4-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472199
5-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472200
benzyl N-[3-(2-sulfamoylphenyl)prop-2-enyl]carbamate
CID 169472018
(E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid
CID 169472537

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate (CID 169472900) is benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate is COc1cc(Br)c(C=CCNC(=O)OCc2ccccc2)cc1O.
What is the InChIKey of benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate?
The InChIKey is BCLLPZKRQOYVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-23-17-11-15(19)14(10-16(17)21)8-5-9-20-18(22)24-12-13-6-3-2-4-7-13/h2-8,10-11,21H,9,12H2,1H3,(H,20,22).
What are the key properties of benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate?
benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate has a molecular weight of 392.25 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-bromo-5-hydroxy-4-methoxyphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).