methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

C28H23BrN2O7 — CID 2350340

IUPACmethyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2C(=O)OC)cc(Br)c1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H23BrN2O7/c1-4-37-24-15-17(14-22(29)25(24)38-27(33)18-9-11-20(35-2)12-10-18)13-19(16-30)26(32)31-23-8-6-5-7-21(23)28(34)36-3/h5-15H,4H2,1-3H3,(H,31,32)/b19-13-
InChIKeyFPDGDGSTXNUFML-UYRXBGFRSA-N
MW579.40 g/mol
LogP5.41
Rot. Bonds9

About methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 2350340) has the molecular formula C28H23BrN2O7 and a molecular weight of 579.40 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID2350340
Molecular FormulaC28H23BrN2O7
Molecular Weight579.40 g/mol
Exact Mass578.07
IUPAC Namemethyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2C(=O)OC)cc(Br)c1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H23BrN2O7/c1-4-37-24-15-17(14-22(29)25(24)38-27(33)18-9-11-20(35-2)12-10-18)13-19(16-30)26(32)31-23-8-6-5-7-21(23)28(34)36-3/h5-15H,4H2,1-3H3,(H,31,32)/b19-13-
InChIKeyFPDGDGSTXNUFML-UYRXBGFRSA-N
XLogP5.41
TPSA123.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.40
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 5042089
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126072203
methyl 2-[[(E)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enoyl]amino]benzoate
CID 5293270
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646674
[4-[(E)-2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-iodophenyl] 4-methoxybenzoate
CID 6048029
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360150
(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 18531068
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 1348483
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(E)-N-benzyl-3-[3-bromo-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126380015

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate (CID 2350340) is methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is CCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2C(=O)OC)cc(Br)c1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is FPDGDGSTXNUFML-UYRXBGFRSA-N. The full InChI is InChI=1S/C28H23BrN2O7/c1-4-37-24-15-17(14-22(29)25(24)38-27(33)18-9-11-20(35-2)12-10-18)13-19(16-30)26(32)31-23-8-6-5-7-21(23)28(34)36-3/h5-15H,4H2,1-3H3,(H,31,32)/b19-13-.
What are the key properties of methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 579.40 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-[3-bromo-5-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2350340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).