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

C17H15BrN2O4 — CID 21184755

IUPACmethyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(NC(=O)Nc2ccccc2Br)c1O
InChIInChI=1S/C17H15BrN2O4/c1-24-15(21)10-9-11-5-4-8-14(16(11)22)20-17(23)19-13-7-3-2-6-12(13)18/h2-10,22H,1H3,(H2,19,20,23)/b10-9+
InChIKeyXVUHKSLMBFWCIU-MDZDMXLPSA-N
MW391.22 g/mol
LogP3.98
Rot. Bonds4

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

methyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate (PubChem CID 21184755) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is methyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate
PubChem CID21184755
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Namemethyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(NC(=O)Nc2ccccc2Br)c1O
InChIInChI=1S/C17H15BrN2O4/c1-24-15(21)10-9-11-5-4-8-14(16(11)22)20-17(23)19-13-7-3-2-6-12(13)18/h2-10,22H,1H3,(H2,19,20,23)/b10-9+
InChIKeyXVUHKSLMBFWCIU-MDZDMXLPSA-N
XLogP3.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-bromophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 734257
3-[(2-bromophenyl)carbamoylamino]-2-hydroxybenzamide
CID 10383212
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
1-(2-bromophenyl)-3-(4-methoxyphenyl)urea
CID 17267979
methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
CID 14143898
(E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one
CID 147171845
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
1-(2-bromophenyl)-3-[2-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]urea
CID 23819618
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate
CID 70253716

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate (CID 21184755) is methyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(NC(=O)Nc2ccccc2Br)c1O.
What is the InChIKey of methyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate?
The InChIKey is XVUHKSLMBFWCIU-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-24-15(21)10-9-11-5-4-8-14(16(11)22)20-17(23)19-13-7-3-2-6-12(13)18/h2-10,22H,1H3,(H2,19,20,23)/b10-9+.
What are the key properties of methyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate?
methyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate has a molecular weight of 391.22 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[(2-bromophenyl)carbamoylamino]-2-hydroxyphenyl]prop-2-enoate is sourced from PubChem (CID 21184755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).