propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate

C22H25NO4 — CID 84551920

IUPACpropyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)/C=C/c2c(C)cc(OC)cc2C)cc1
InChIInChI=1S/C22H25NO4/c1-5-12-27-22(25)17-6-8-18(9-7-17)23-21(24)11-10-20-15(2)13-19(26-4)14-16(20)3/h6-11,13-14H,5,12H2,1-4H3,(H,23,24)/b11-10+
InChIKeyADIXQMQVXCKMFS-ZHACJKMWSA-N
MW367.45 g/mol
LogP4.53
Rot. Bonds7

About propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate

propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 84551920) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate
PubChem CID84551920
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namepropyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)/C=C/c2c(C)cc(OC)cc2C)cc1
InChIInChI=1S/C22H25NO4/c1-5-12-27-22(25)17-6-8-18(9-7-17)23-21(24)11-10-20-15(2)13-19(26-4)14-16(20)3/h6-11,13-14H,5,12H2,1-4H3,(H,23,24)/b11-10+
InChIKeyADIXQMQVXCKMFS-ZHACJKMWSA-N
XLogP4.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(E)-N-(4-anilinophenyl)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enamide
CID 84552036
propyl 4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3440541
propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
CID 2930689
propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4278286
methyl 4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 26274205
butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
propyl 4-(3-methylbut-2-enoylamino)benzoate
CID 19177461
(E)-3-(4-methoxy-2,6-dimethylphenyl)-N-propylprop-2-enamide
CID 84557751
propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3278216
methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate (CID 84551920) is propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)/C=C/c2c(C)cc(OC)cc2C)cc1.
What is the InChIKey of propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is ADIXQMQVXCKMFS-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H25NO4/c1-5-12-27-22(25)17-6-8-18(9-7-17)23-21(24)11-10-20-15(2)13-19(26-4)14-16(20)3/h6-11,13-14H,5,12H2,1-4H3,(H,23,24)/b11-10+.
What are the key properties of propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate?
propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 84551920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).