3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid

C15H18BrNO4 — CID 169468607

IUPAC3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C15H18BrNO4/c1-15(2,3)21-14(20)17-6-4-5-10-7-11(13(18)19)9-12(16)8-10/h4-5,7-9H,6H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyOYVYIXLDBZCCLR-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.69
Rot. Bonds4

About 3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid

3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid (PubChem CID 169468607) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
PubChem CID169468607
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C15H18BrNO4/c1-15(2,3)21-14(20)17-6-4-5-10-7-11(13(18)19)9-12(16)8-10/h4-5,7-9H,6H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyOYVYIXLDBZCCLR-UHFFFAOYSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
tert-butyl N-[3-(4-bromo-2,6-difluorophenyl)prop-2-enyl]carbamate
CID 169468584
tert-butyl N-[3-(3-propanoylphenyl)prop-2-enyl]carbamate
CID 169467804
tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
CID 169468365
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
CID 169468034
tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate
CID 169467394
2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid
CID 169467897
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747
2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid
CID 169468334
tert-butyl N-[3-(4-carbamoylphenyl)prop-2-enyl]carbamate
CID 169467603

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid?
The IUPAC name of 3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid (CID 169468607) is 3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid?
The canonical SMILES for 3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid is CC(C)(C)OC(=O)NCC=Cc1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid?
The InChIKey is OYVYIXLDBZCCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-15(2,3)21-14(20)17-6-4-5-10-7-11(13(18)19)9-12(16)8-10/h4-5,7-9H,6H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid?
3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid has a molecular weight of 356.22 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid is sourced from PubChem (CID 169468607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).