(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate

C17H11BrNO3- — CID 7257980

IUPAC(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
SMILESN#Cc1ccccc1COc1ccc(/C=C/C(=O)[O-])cc1Br
InChIInChI=1S/C17H12BrNO3/c18-15-9-12(6-8-17(20)21)5-7-16(15)22-11-14-4-2-1-3-13(14)10-19/h1-9H,11H2,(H,20,21)/p-1/b8-6+
InChIKeyJVVQIHBFUNOEOZ-SOFGYWHQSA-M
MW357.18 g/mol
LogP2.66
Rot. Bonds5

About (E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate

(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 7257980) has the molecular formula C17H11BrNO3- and a molecular weight of 357.18 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID7257980
Molecular FormulaC17H11BrNO3-
Molecular Weight357.18 g/mol
Exact Mass355.99
IUPAC Name(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
SMILESN#Cc1ccccc1COc1ccc(/C=C/C(=O)[O-])cc1Br
InChIInChI=1S/C17H12BrNO3/c18-15-9-12(6-8-17(20)21)5-7-16(15)22-11-14-4-2-1-3-13(14)10-19/h1-9H,11H2,(H,20,21)/p-1/b8-6+
InChIKeyJVVQIHBFUNOEOZ-SOFGYWHQSA-M
XLogP2.66
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7230511
(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 761941
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126397284
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 63050960
2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 21374741
2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 5213831
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(4-bromophenoxy)acetamide
CID 3668961
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide
CID 2336177
2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
CID 22688294
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1363803
5-bromo-N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-hydroxybenzamide
CID 126149177
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide
CID 4535332

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate (CID 7257980) is (E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate is N#Cc1ccccc1COc1ccc(/C=C/C(=O)[O-])cc1Br.
What is the InChIKey of (E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is JVVQIHBFUNOEOZ-SOFGYWHQSA-M. The full InChI is InChI=1S/C17H12BrNO3/c18-15-9-12(6-8-17(20)21)5-7-16(15)22-11-14-4-2-1-3-13(14)10-19/h1-9H,11H2,(H,20,21)/p-1/b8-6+.
What are the key properties of (E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate?
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 357.18 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 7257980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).