1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

C22H23ClN2O4 — CID 55872162

IUPAC1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)C=Cc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C22H23ClN2O4/c1-28-18-9-7-17(8-10-18)24-22(27)19-4-3-13-25(19)21(26)12-5-15-14-16(23)6-11-20(15)29-2/h5-12,14,19H,3-4,13H2,1-2H3,(H,24,27)
InChIKeyJCSFFFJNWBULOQ-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.00
Rot. Bonds6

About 1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide

1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 55872162) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID55872162
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN2C(=O)C=Cc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C22H23ClN2O4/c1-28-18-9-7-17(8-10-18)24-22(27)19-4-3-13-25(19)21(26)12-5-15-14-16(23)6-11-20(15)29-2/h5-12,14,19H,3-4,13H2,1-2H3,(H,24,27)
InChIKeyJCSFFFJNWBULOQ-UHFFFAOYSA-N
XLogP4.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55966091
1-(5-chloro-2-methoxybenzoyl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55623881
1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 56547066
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
(2R)-2-N-(4-acetamidophenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468944
1-(5-chloro-2-methoxybenzoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-2-carboxamide
CID 55625538
N-(4-methoxyphenyl)-1-[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 55966988
(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
2-N-(2-methoxy-5-methylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814288
(E)-3-(5-bromo-2-methoxyphenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42907656
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide (CID 55872162) is 1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is COc1ccc(NC(=O)C2CCCN2C(=O)C=Cc2cc(Cl)ccc2OC)cc1.
What is the InChIKey of 1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is JCSFFFJNWBULOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-28-18-9-7-17(8-10-18)24-22(27)19-4-3-13-25(19)21(26)12-5-15-14-16(23)6-11-20(15)29-2/h5-12,14,19H,3-4,13H2,1-2H3,(H,24,27).
What are the key properties of 1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide?
1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 414.89 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55872162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).