methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate

C17H14BrClN2O3 — CID 11486663

IUPACmethyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Cl)cc1NC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H14BrClN2O3/c1-24-16(22)8-6-11-5-7-13(19)10-15(11)21-17(23)20-14-4-2-3-12(18)9-14/h2-10H,1H3,(H2,20,21,23)/b8-6+
InChIKeyJDAPOERBHXDKKO-SOFGYWHQSA-N
MW409.67 g/mol
LogP4.93
Rot. Bonds4

About methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate

methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate (PubChem CID 11486663) has the molecular formula C17H14BrClN2O3 and a molecular weight of 409.67 g/mol. Its IUPAC name is methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate
PubChem CID11486663
Molecular FormulaC17H14BrClN2O3
Molecular Weight409.67 g/mol
Exact Mass407.99
IUPAC Namemethyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Cl)cc1NC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C17H14BrClN2O3/c1-24-16(22)8-6-11-5-7-13(19)10-15(11)21-17(23)20-14-4-2-3-12(18)9-14/h2-10H,1H3,(H2,20,21,23)/b8-6+
InChIKeyJDAPOERBHXDKKO-SOFGYWHQSA-N
XLogP4.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.67
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064
1-(3-bromophenyl)-3-(2-chlorophenyl)urea
CID 43398005
methyl (E)-3-[2-(benzenesulfonamido)-4-chlorophenyl]prop-2-enoate
CID 11371593
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
CID 75631786
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
1-(2-bromo-4-chlorophenyl)-3-(3-methoxyphenyl)urea
CID 81003505
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
1-(3-bromophenyl)-3-(2,5-difluorophenyl)urea
CID 3468982
1-(3-acetylphenyl)-3-(5-bromo-2-fluorophenyl)urea
CID 61345864
1-(4-bromo-2-fluorophenyl)-3-(3-bromophenyl)urea
CID 46859941
1-(3-acetylphenyl)-3-(4-chloro-2-methylphenyl)urea
CID 61346467

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate (CID 11486663) is methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(Cl)cc1NC(=O)Nc1cccc(Br)c1.
What is the InChIKey of methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate?
The InChIKey is JDAPOERBHXDKKO-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H14BrClN2O3/c1-24-16(22)8-6-11-5-7-13(19)10-15(11)21-17(23)20-14-4-2-3-12(18)9-14/h2-10H,1H3,(H2,20,21,23)/b8-6+.
What are the key properties of methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate?
methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate has a molecular weight of 409.67 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate is sourced from PubChem (CID 11486663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).