pyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate

C21H22N2O5 — CID 70456889

IUPACpyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)ON2CCCC2)cc1O
InChIInChI=1S/C21H22N2O5/c1-27-19-10-8-15(14-18(19)24)9-11-20(25)22-17-7-3-2-6-16(17)21(26)28-23-12-4-5-13-23/h2-3,6-11,14,24H,4-5,12-13H2,1H3,(H,22,25)/b11-9+
InChIKeyRBARTDVTRUZIHW-PKNBQFBNSA-N
MW382.42 g/mol
LogP3.22
Rot. Bonds6

About pyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate

pyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 70456889) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is pyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namepyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID70456889
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namepyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)ON2CCCC2)cc1O
InChIInChI=1S/C21H22N2O5/c1-27-19-10-8-15(14-18(19)24)9-11-20(25)22-17-7-3-2-6-16(17)21(26)28-23-12-4-5-13-23/h2-3,6-11,14,24H,4-5,12-13H2,1H3,(H,22,25)/b11-9+
InChIKeyRBARTDVTRUZIHW-PKNBQFBNSA-N
XLogP3.22
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 139840019
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate
CID 71904016
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721
(E)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26706811
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 74853242
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67338219
5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium
CID 54692122
2-[[(E)-3-(3-methoxy-4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 175283840
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of pyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 70456889) is pyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for pyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for pyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate is COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)ON2CCCC2)cc1O.
What is the InChIKey of pyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is RBARTDVTRUZIHW-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-27-19-10-8-15(14-18(19)24)9-11-20(25)22-17-7-3-2-6-16(17)21(26)28-23-12-4-5-13-23/h2-3,6-11,14,24H,4-5,12-13H2,1H3,(H,22,25)/b11-9+.
What are the key properties of pyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
pyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl 2-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 70456889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).