3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate

C23H27NO5 — CID 1182652

IUPAC3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2ccc(C(=O)OCCC(C)C)cc2)c1
InChIInChI=1S/C23H27NO5/c1-16(2)13-14-29-23(26)17-5-8-19(9-6-17)24-22(25)12-7-18-15-20(27-3)10-11-21(18)28-4/h5-12,15-16H,13-14H2,1-4H3,(H,24,25)/b12-7+
InChIKeyDEMYCDTWNMZHSN-KPKJPENVSA-N
MW397.47 g/mol
LogP4.56
Rot. Bonds9

About 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate

3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 1182652) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID1182652
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)Nc2ccc(C(=O)OCCC(C)C)cc2)c1
InChIInChI=1S/C23H27NO5/c1-16(2)13-14-29-23(26)17-5-8-19(9-6-17)24-22(25)12-7-18-15-20(27-3)10-11-21(18)28-4/h5-12,15-16H,13-14H2,1-4H3,(H,24,25)/b12-7+
InChIKeyDEMYCDTWNMZHSN-KPKJPENVSA-N
XLogP4.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 1182652) is 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate is COc1ccc(OC)c(/C=C/C(=O)Nc2ccc(C(=O)OCCC(C)C)cc2)c1.
What is the InChIKey of 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is DEMYCDTWNMZHSN-KPKJPENVSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16(2)13-14-29-23(26)17-5-8-19(9-6-17)24-22(25)12-7-18-15-20(27-3)10-11-21(18)28-4/h5-12,15-16H,13-14H2,1-4H3,(H,24,25)/b12-7+.
What are the key properties of 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate?
3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 397.47 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 1182652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).