[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate

C18H12BrNO4 — CID 19194972

IUPAC[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H12BrNO4/c1-23-17(21)14(11-20)9-12-3-2-4-16(10-12)24-18(22)13-5-7-15(19)8-6-13/h2-10H,1H3/b14-9+
InChIKeyTVXABFGEIJDMES-NTEUORMPSA-N
MW386.20 g/mol
LogP3.75
Rot. Bonds4

About [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate

[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate (PubChem CID 19194972) has the molecular formula C18H12BrNO4 and a molecular weight of 386.20 g/mol. Its IUPAC name is [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
PubChem CID19194972
Molecular FormulaC18H12BrNO4
Molecular Weight386.20 g/mol
Exact Mass384.99
IUPAC Name[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H12BrNO4/c1-23-17(21)14(11-20)9-12-3-2-4-16(10-12)24-18(22)13-5-7-15(19)8-6-13/h2-10H,1H3/b14-9+
InChIKeyTVXABFGEIJDMES-NTEUORMPSA-N
XLogP3.75
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 19197416
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate
CID 19204209
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
[3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 4241949
methyl (E)-2-cyano-3-[3-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195446
[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 1188775
methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197240

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate?
The IUPAC name of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate (CID 19194972) is [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate is COC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate?
The InChIKey is TVXABFGEIJDMES-NTEUORMPSA-N. The full InChI is InChI=1S/C18H12BrNO4/c1-23-17(21)14(11-20)9-12-3-2-4-16(10-12)24-18(22)13-5-7-15(19)8-6-13/h2-10H,1H3/b14-9+.
What are the key properties of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate?
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate has a molecular weight of 386.20 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 19194972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).