methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate

C17H13BrClNO3 — CID 66680219

IUPACmethyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C17H13BrClNO3/c1-23-17(22)14-10-13(19)6-7-15(14)20-16(21)8-5-11-3-2-4-12(18)9-11/h2-10H,1H3,(H,20,21)
InChIKeyVCKRZGOJHXZHEQ-UHFFFAOYSA-N
MW394.65 g/mol
LogP4.54
Rot. Bonds4

About methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate

methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate (PubChem CID 66680219) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate
PubChem CID66680219
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Namemethyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)C=Cc1cccc(Br)c1
InChIInChI=1S/C17H13BrClNO3/c1-23-17(22)14-10-13(19)6-7-15(14)20-16(21)8-5-11-3-2-4-12(18)9-11/h2-10H,1H3,(H,20,21)
InChIKeyVCKRZGOJHXZHEQ-UHFFFAOYSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 19168705
methyl 5-chloro-2-[[(E)-3-(3-quinolin-8-ylphenyl)prop-2-enoyl]amino]benzoate
CID 66680207
methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 5090353
methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 19168703
methyl 5-bromo-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19168701
(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 2671445
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
(E)-3-(3-bromophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 6158871
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
(E)-3-(3-bromophenyl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 6025660
(E)-N-(2-amino-4-chlorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867858

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate?
The IUPAC name of methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate (CID 66680219) is methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1NC(=O)C=Cc1cccc(Br)c1.
What is the InChIKey of methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate?
The InChIKey is VCKRZGOJHXZHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO3/c1-23-17(22)14-10-13(19)6-7-15(14)20-16(21)8-5-11-3-2-4-12(18)9-11/h2-10H,1H3,(H,20,21).
What are the key properties of methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate?
methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate has a molecular weight of 394.65 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate is sourced from PubChem (CID 66680219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).