ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate

C19H16BrNO3 — CID 19183420

IUPACethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C19H16BrNO3/c1-2-23-19(22)16(12-21)10-15-11-17(20)8-9-18(15)24-13-14-6-4-3-5-7-14/h3-11H,2,13H2,1H3/b16-10-
InChIKeyUQUFVOWNUJOACC-YBEGLDIGSA-N
MW386.25 g/mol
LogP4.50
Rot. Bonds6

About ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate

ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate (PubChem CID 19183420) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
PubChem CID19183420
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Nameethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C19H16BrNO3/c1-2-23-19(22)16(12-21)10-15-11-17(20)8-9-18(15)24-13-14-6-4-3-5-7-14/h3-11H,2,13H2,1H3/b16-10-
InChIKeyUQUFVOWNUJOACC-YBEGLDIGSA-N
XLogP4.50
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.50
H-Bond Donors ≤ 50
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

ethyl (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 7321150
(Z)-3-(5-bromo-2-phenylmethoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 19183825
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 124541092
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
methyl (E)-3-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 17375810
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 124541091
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 17276064
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
propan-2-yl (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyanoprop-2-enoate
CID 9447272

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate (CID 19183420) is ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C\c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate?
The InChIKey is UQUFVOWNUJOACC-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-2-23-19(22)16(12-21)10-15-11-17(20)8-9-18(15)24-13-14-6-4-3-5-7-14/h3-11H,2,13H2,1H3/b16-10-.
What are the key properties of ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate?
ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate has a molecular weight of 386.25 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 19183420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).