3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid

C18H14BrNO4 — CID 22680314

IUPAC3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1ccc(C=C(C#N)C(=O)O)c(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H14BrNO4/c1-23-16-7-4-13(8-14(10-20)18(21)22)17(9-16)24-11-12-2-5-15(19)6-3-12/h2-9H,11H2,1H3,(H,21,22)
InChIKeyQWEQDNQRXICGOV-UHFFFAOYSA-N
MW388.22 g/mol
LogP4.03
Rot. Bonds6

About 3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid

3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid (PubChem CID 22680314) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is 3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid
PubChem CID22680314
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1ccc(C=C(C#N)C(=O)O)c(OCc2ccc(Br)cc2)c1
InChIInChI=1S/C18H14BrNO4/c1-23-16-7-4-13(8-14(10-20)18(21)22)17(9-16)24-11-12-2-5-15(19)6-3-12/h2-9H,11H2,1H3,(H,21,22)
InChIKeyQWEQDNQRXICGOV-UHFFFAOYSA-N
XLogP4.03
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
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-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
(Z)-3-(4-methoxy-2-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid
CID 22679856
2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986604
(Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate
CID 42178824
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185
(Z)-3-[2-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]-2-phenylprop-2-enoic acid
CID 22687590
3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990242
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544
2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 2992626
(Z)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382364

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid (CID 22680314) is 3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid is COc1ccc(C=C(C#N)C(=O)O)c(OCc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is QWEQDNQRXICGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c1-23-16-7-4-13(8-14(10-20)18(21)22)17(9-16)24-11-12-2-5-15(19)6-3-12/h2-9H,11H2,1H3,(H,21,22).
What are the key properties of 3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid?
3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 388.22 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 22680314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).