(E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid

C16H18BrNO3 — CID 91688673

IUPAC(E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Br)c(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C16H18BrNO3/c17-13-8-6-11(7-9-15(19)20)10-14(13)18-16(21)12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,18,21)(H,19,20)/b9-7+
InChIKeyGDLZESYNGOWYBL-VQHVLOKHSA-N
MW352.23 g/mol
LogP4.07
Rot. Bonds4

About (E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid

(E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid (PubChem CID 91688673) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is (E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid
PubChem CID91688673
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name(E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Br)c(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C16H18BrNO3/c17-13-8-6-11(7-9-15(19)20)10-14(13)18-16(21)12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,18,21)(H,19,20)/b9-7+
InChIKeyGDLZESYNGOWYBL-VQHVLOKHSA-N
XLogP4.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76907747
N-(2-bromo-5-chlorophenyl)cyclohexanecarboxamide
CID 81272184
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
N-(2-bromo-5-methoxyphenyl)cycloheptanecarboxamide
CID 62780708
N-(2-bromo-5-chlorophenyl)cyclobutanecarboxamide
CID 81272636
N-(2-bromophenyl)cyclopentanecarboxamide
CID 1228174
(E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91688623
3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
CID 65019429
N-(3-amino-4-bromophenyl)cyclohexanecarboxamide
CID 79767895
N-(4-amino-2-bromophenyl)cyclohexanecarboxamide
CID 1133414
N-(2-bromo-4-methylphenyl)cyclohexanecarboxamide
CID 3728666
N-(2-bromo-5-phenylmethoxyphenyl)cyclopentanecarboxamide
CID 58221370

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid (CID 91688673) is (E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Br)c(NC(=O)C2CCCCC2)c1.
What is the InChIKey of (E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is GDLZESYNGOWYBL-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H18BrNO3/c17-13-8-6-11(7-9-15(19)20)10-14(13)18-16(21)12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,18,21)(H,19,20)/b9-7+.
What are the key properties of (E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid?
(E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 352.23 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-3-(cyclohexanecarbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 91688673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).