3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one

C22H23NO4 — CID 51213750

IUPAC3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESCCOc1ccc(C2CCCN2C(=O)C2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C22H23NO4/c1-2-26-17-11-9-15(10-12-17)19-8-5-13-23(19)21(24)20-14-16-6-3-4-7-18(16)22(25)27-20/h3-4,6-7,9-12,19-20H,2,5,8,13-14H2,1H3
InChIKeyIZKOGKAXUISECM-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.53
Rot. Bonds4

About 3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one

3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one (PubChem CID 51213750) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one
PubChem CID51213750
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one
SMILESCCOc1ccc(C2CCCN2C(=O)C2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C22H23NO4/c1-2-26-17-11-9-15(10-12-17)19-8-5-13-23(19)21(24)20-14-16-6-3-4-7-18(16)22(25)27-20/h3-4,6-7,9-12,19-20H,2,5,8,13-14H2,1H3
InChIKeyIZKOGKAXUISECM-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one (CID 51213750) is 3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one is CCOc1ccc(C2CCCN2C(=O)C2Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of 3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one?
The InChIKey is IZKOGKAXUISECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-2-26-17-11-9-15(10-12-17)19-8-5-13-23(19)21(24)20-14-16-6-3-4-7-18(16)22(25)27-20/h3-4,6-7,9-12,19-20H,2,5,8,13-14H2,1H3.
What are the key properties of 3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one?
3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one has a molecular weight of 365.43 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 51213750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).