(E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile

C16H12BrNO4 — CID 134867709

IUPAC(E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1c(/C=C(/C#N)c2ccc(Br)cc2)cc(O)c(O)c1O
InChIInChI=1S/C16H12BrNO4/c1-22-16-10(7-13(19)14(20)15(16)21)6-11(8-18)9-2-4-12(17)5-3-9/h2-7,19-21H,1H3/b11-6-
InChIKeyFFUQOPOKRGNLOY-WDZFZDKYSA-N
MW362.18 g/mol
LogP3.64
Rot. Bonds3

About (E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile

(E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile (PubChem CID 134867709) has the molecular formula C16H12BrNO4 and a molecular weight of 362.18 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile
PubChem CID134867709
Molecular FormulaC16H12BrNO4
Molecular Weight362.18 g/mol
Exact Mass360.99
IUPAC Name(E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1c(/C=C(/C#N)c2ccc(Br)cc2)cc(O)c(O)c1O
InChIInChI=1S/C16H12BrNO4/c1-22-16-10(7-13(19)14(20)15(16)21)6-11(8-18)9-2-4-12(17)5-3-9/h2-7,19-21H,1H3/b11-6-
InChIKeyFFUQOPOKRGNLOY-WDZFZDKYSA-N
XLogP3.64
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
2-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 2975737
2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 2992626
(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652289
2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3302131
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2941149
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535
2-(4-bromophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 3920528
(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361
(E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 2243420
(Z)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 2243419

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile (CID 134867709) is (E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile is COc1c(/C=C(/C#N)c2ccc(Br)cc2)cc(O)c(O)c1O.
What is the InChIKey of (E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile?
The InChIKey is FFUQOPOKRGNLOY-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H12BrNO4/c1-22-16-10(7-13(19)14(20)15(16)21)6-11(8-18)9-2-4-12(17)5-3-9/h2-7,19-21H,1H3/b11-6-.
What are the key properties of (E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile?
(E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile has a molecular weight of 362.18 g/mol, XLogP of 3.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)-3-(3,4,5-trihydroxy-2-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 134867709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).