(E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid

C19H24BrNO3 — CID 68752245

IUPAC(E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid
SMILESCCCC/C(=C(/Cc1ccc(Br)cc1)C(=O)O)C1(C(N)=O)CCC1
InChIInChI=1S/C19H24BrNO3/c1-2-3-5-16(19(18(21)24)10-4-11-19)15(17(22)23)12-13-6-8-14(20)9-7-13/h6-9H,2-5,10-12H2,1H3,(H2,21,24)(H,22,23)/b16-15+
InChIKeyIAXJJOOCCDRILU-FOCLMDBBSA-N
MW394.31 g/mol
LogP4.22
Rot. Bonds8

About (E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid

(E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid (PubChem CID 68752245) has the molecular formula C19H24BrNO3 and a molecular weight of 394.31 g/mol. Its IUPAC name is (E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid
PubChem CID68752245
Molecular FormulaC19H24BrNO3
Molecular Weight394.31 g/mol
Exact Mass393.09
IUPAC Name(E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid
SMILESCCCC/C(=C(/Cc1ccc(Br)cc1)C(=O)O)C1(C(N)=O)CCC1
InChIInChI=1S/C19H24BrNO3/c1-2-3-5-16(19(18(21)24)10-4-11-19)15(17(22)23)12-13-6-8-14(20)9-7-13/h6-9H,2-5,10-12H2,1H3,(H2,21,24)(H,22,23)/b16-15+
InChIKeyIAXJJOOCCDRILU-FOCLMDBBSA-N
XLogP4.22
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.22
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

(Z)-2,3-bis[(4-bromophenyl)methyl]but-2-enedioic acid
CID 19009870
1-bromo-4-fluorobenzene;pentanoic acid
CID 175420474
2-[(4-bromophenyl)methyl]-3-oxoheptanoic acid
CID 67879805
3-(4-bromophenyl)-2-oxopropanoic acid
CID 598758
[(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate
CID 71427093
1-[1-(aminomethyl)cyclohexyl]-2-(4-bromophenyl)ethanone
CID 116600671
3-benzyl-2-methylhept-2-enamide
CID 174958499
2-(4-bromophenyl)-N-(1-carbamothioylcycloheptyl)acetamide
CID 61119765
2-amino-2-[(4-bromophenyl)methyl]hexanoic acid
CID 175669821
2-(4-bromophenyl)-N-[2-(butylamino)-2-oxoethyl]acetamide
CID 112990658
ethyl 4-(4-bromophenyl)-2-formyl-3-oxobutanoate
CID 10805112
1-(4-bromophenyl)sulfanylhexan-2-one
CID 66056259

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid?
The IUPAC name of (E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid (CID 68752245) is (E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid.
What is the SMILES notation for (E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid?
The canonical SMILES for (E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid is CCCC/C(=C(/Cc1ccc(Br)cc1)C(=O)O)C1(C(N)=O)CCC1.
What is the InChIKey of (E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid?
The InChIKey is IAXJJOOCCDRILU-FOCLMDBBSA-N. The full InChI is InChI=1S/C19H24BrNO3/c1-2-3-5-16(19(18(21)24)10-4-11-19)15(17(22)23)12-13-6-8-14(20)9-7-13/h6-9H,2-5,10-12H2,1H3,(H2,21,24)(H,22,23)/b16-15+.
What are the key properties of (E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid?
(E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid has a molecular weight of 394.31 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-bromophenyl)methyl]-3-(1-carbamoylcyclobutyl)hept-2-enoic acid is sourced from PubChem (CID 68752245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).