1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

C23H23ClN2O5 — CID 55966091

IUPAC1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)C=Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C23H23ClN2O5/c1-29-17-7-5-16(6-8-17)25-23(28)19-3-2-10-26(19)21(27)9-4-15-13-18(24)22-20(14-15)30-11-12-31-22/h4-9,13-14,19H,2-3,10-12H2,1H3,(H,25,28)
InChIKeyBOTQXBAYKANMGZ-UHFFFAOYSA-N
MW442.90 g/mol
LogP3.76
Rot. Bonds5

About 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 55966091) has the molecular formula C23H23ClN2O5 and a molecular weight of 442.90 g/mol. Its IUPAC name is 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID55966091
Molecular FormulaC23H23ClN2O5
Molecular Weight442.90 g/mol
Exact Mass442.13
IUPAC Name1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)C=Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C23H23ClN2O5/c1-29-17-7-5-16(6-8-17)25-23(28)19-3-2-10-26(19)21(27)9-4-15-13-18(24)22-20(14-15)30-11-12-31-22/h4-9,13-14,19H,2-3,10-12H2,1H3,(H,25,28)
InChIKeyBOTQXBAYKANMGZ-UHFFFAOYSA-N
XLogP3.76
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.76
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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Related Compounds

1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55872162
N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 55966988
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 9211089
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591484
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16579003
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 78810337
N-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 55965959
1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794675

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (CID 55966091) is 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2C(=O)C=Cc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is BOTQXBAYKANMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5/c1-29-17-7-5-16(6-8-17)25-23(28)19-3-2-10-26(19)21(27)9-4-15-13-18(24)22-20(14-15)30-11-12-31-22/h4-9,13-14,19H,2-3,10-12H2,1H3,(H,25,28).
What are the key properties of 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 442.90 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55966091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).