4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid

C21H17BrN2O5 — CID 24582761

IUPAC4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESC=CCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C21H17BrN2O5/c1-3-8-29-19-17(22)10-13(11-18(19)28-2)9-15(12-23)20(25)24-16-6-4-14(5-7-16)21(26)27/h3-7,9-11H,1,8H2,2H3,(H,24,25)(H,26,27)/b15-9+
InChIKeyNRDWPRVLFCGDJX-OQLLNIDSSA-N
MW457.28 g/mol
LogP4.27
Rot. Bonds8

About 4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid

4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 24582761) has the molecular formula C21H17BrN2O5 and a molecular weight of 457.28 g/mol. Its IUPAC name is 4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID24582761
Molecular FormulaC21H17BrN2O5
Molecular Weight457.28 g/mol
Exact Mass456.03
IUPAC Name4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESC=CCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C21H17BrN2O5/c1-3-8-29-19-17(22)10-13(11-18(19)28-2)9-15(12-23)20(25)24-16-6-4-14(5-7-16)21(26)27/h3-7,9-11H,1,8H2,2H3,(H,24,25)(H,26,27)/b15-9+
InChIKeyNRDWPRVLFCGDJX-OQLLNIDSSA-N
XLogP4.27
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide
CID 24582784
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94848872
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126223904
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 94845960
methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126047149
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18268921
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126232981
(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126382850
(Z)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 99893769
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 16553449

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 24582761) is 4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid is C=CCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is NRDWPRVLFCGDJX-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H17BrN2O5/c1-3-8-29-19-17(22)10-13(11-18(19)28-2)9-15(12-23)20(25)24-16-6-4-14(5-7-16)21(26)27/h3-7,9-11H,1,8H2,2H3,(H,24,25)(H,26,27)/b15-9+.
What are the key properties of 4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 457.28 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 24582761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).