3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid

C18H12Br2N2O4 — CID 124550728

IUPAC3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1c(Br)cc(/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)cc1Br
InChIInChI=1S/C18H12Br2N2O4/c1-26-16-14(19)6-10(7-15(16)20)5-12(9-21)17(23)22-13-4-2-3-11(8-13)18(24)25/h2-8H,1H3,(H,22,23)(H,24,25)/b12-5-
InChIKeySNQGDJORNUFNAZ-XGICHPGQSA-N
MW480.11 g/mol
LogP4.46
Rot. Bonds5

About 3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid

3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 124550728) has the molecular formula C18H12Br2N2O4 and a molecular weight of 480.11 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID124550728
Molecular FormulaC18H12Br2N2O4
Molecular Weight480.11 g/mol
Exact Mass477.92
IUPAC Name3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
SMILESCOc1c(Br)cc(/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)cc1Br
InChIInChI=1S/C18H12Br2N2O4/c1-26-16-14(19)6-10(7-15(16)20)5-12(9-21)17(23)22-13-4-2-3-11(8-13)18(24)25/h2-8H,1H3,(H,22,23)(H,24,25)/b12-5-
InChIKeySNQGDJORNUFNAZ-XGICHPGQSA-N
XLogP4.46
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.11
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 3266513
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550712
(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 20834842
3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 3921297
3-[[(Z)-2-cyano-3-(4-methoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108816083
(E)-2-cyano-3-(3,5-dibromo-4-propoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126051069
methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 124551858
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 24582761

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid (CID 124550728) is 3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is COc1c(Br)cc(/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)cc1Br.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is SNQGDJORNUFNAZ-XGICHPGQSA-N. The full InChI is InChI=1S/C18H12Br2N2O4/c1-26-16-14(19)6-10(7-15(16)20)5-12(9-21)17(23)22-13-4-2-3-11(8-13)18(24)25/h2-8H,1H3,(H,22,23)(H,24,25)/b12-5-.
What are the key properties of 3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 480.11 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 124550728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).