3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid

C18H14BrNO3 — CID 20990242

IUPAC3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1ccc(COc2ccc(C=C(C#N)C(=O)O)cc2Br)cc1
InChIInChI=1S/C18H14BrNO3/c1-12-2-4-13(5-3-12)11-23-17-7-6-14(9-16(17)19)8-15(10-20)18(21)22/h2-9H,11H2,1H3,(H,21,22)
InChIKeyATRVOGBAUJTMJZ-UHFFFAOYSA-N
MW372.22 g/mol
LogP4.33
Rot. Bonds5

About 3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid

3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 20990242) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID20990242
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid
SMILESCc1ccc(COc2ccc(C=C(C#N)C(=O)O)cc2Br)cc1
InChIInChI=1S/C18H14BrNO3/c1-12-2-4-13(5-3-12)11-23-17-7-6-14(9-16(17)19)8-15(10-20)18(21)22/h2-9H,11H2,1H3,(H,21,22)
InChIKeyATRVOGBAUJTMJZ-UHFFFAOYSA-N
XLogP4.33
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

ethyl (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 7321150
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide
CID 26479680
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126378859
4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21234576
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248272
(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126248273
4-[[2-bromo-4-[(E)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126078406
2-[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 21374902
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid (CID 20990242) is 3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid is Cc1ccc(COc2ccc(C=C(C#N)C(=O)O)cc2Br)cc1.
What is the InChIKey of 3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is ATRVOGBAUJTMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-12-2-4-13(5-3-12)11-23-17-7-6-14(9-16(17)19)8-15(10-20)18(21)22/h2-9H,11H2,1H3,(H,21,22).
What are the key properties of 3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid?
3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 372.22 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 20990242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).