ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate

C32H32N2O6 — CID 145193917

IUPACethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(/C=C/c3ccc(OC)c(OC)c3)cc2/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H32N2O6/c1-6-40-32(35)24-11-15-26(16-12-24)34-27(14-8-23-10-18-29(37-3)31(20-23)39-5)21-25(33-34)13-7-22-9-17-28(36-2)30(19-22)38-4/h7-21H,6H2,1-5H3/b13-7+,14-8+
InChIKeyDKZYUJPTVXUZQL-FNCQTZNRSA-N
MW540.62 g/mol
LogP6.42
Rot. Bonds11

About ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate

ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate (PubChem CID 145193917) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate
PubChem CID145193917
Molecular FormulaC32H32N2O6
Molecular Weight540.62 g/mol
Exact Mass540.23
IUPAC Nameethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(/C=C/c3ccc(OC)c(OC)c3)cc2/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H32N2O6/c1-6-40-32(35)24-11-15-26(16-12-24)34-27(14-8-23-10-18-29(37-3)31(20-23)39-5)21-25(33-34)13-7-22-9-17-28(36-2)30(19-22)38-4/h7-21H,6H2,1-5H3/b13-7+,14-8+
InChIKeyDKZYUJPTVXUZQL-FNCQTZNRSA-N
XLogP6.42
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate (CID 145193917) is ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nc(/C=C/c3ccc(OC)c(OC)c3)cc2/C=C/c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate?
The InChIKey is DKZYUJPTVXUZQL-FNCQTZNRSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-6-40-32(35)24-11-15-26(16-12-24)34-27(14-8-23-10-18-29(37-3)31(20-23)39-5)21-25(33-34)13-7-22-9-17-28(36-2)30(19-22)38-4/h7-21H,6H2,1-5H3/b13-7+,14-8+.
What are the key properties of ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate?
ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate has a molecular weight of 540.62 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]benzoate is sourced from PubChem (CID 145193917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).