1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one

C22H20ClNO4 — CID 108768690

IUPAC1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)/C=C/c3ccccc3Cl)C1)O2
InChIInChI=1S/C22H20ClNO4/c1-27-16-7-8-20-17(12-16)19(25)13-22(28-20)10-11-24(14-22)21(26)9-6-15-4-2-3-5-18(15)23/h2-9,12H,10-11,13-14H2,1H3/b9-6+
InChIKeySWRPLPAVDWVRKP-RMKNXTFCSA-N
MW397.86 g/mol
LogP4.00
Rot. Bonds3

About 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one

1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 108768690) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID108768690
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(C(=O)/C=C/c3ccccc3Cl)C1)O2
InChIInChI=1S/C22H20ClNO4/c1-27-16-7-8-20-17(12-16)19(25)13-22(28-20)10-11-24(14-22)21(26)9-6-15-4-2-3-5-18(15)23/h2-9,12H,10-11,13-14H2,1H3/b9-6+
InChIKeySWRPLPAVDWVRKP-RMKNXTFCSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 108768690) is 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one is COc1ccc2c(c1)C(=O)CC1(CCN(C(=O)/C=C/c3ccccc3Cl)C1)O2.
What is the InChIKey of 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is SWRPLPAVDWVRKP-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-27-16-7-8-20-17(12-16)19(25)13-22(28-20)10-11-24(14-22)21(26)9-6-15-4-2-3-5-18(15)23/h2-9,12H,10-11,13-14H2,1H3/b9-6+.
What are the key properties of 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 397.86 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 108768690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).