3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one

C23H26N2O4 — CID 18098164

IUPAC3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
SMILESCCOc1ccc(C2CCCN2C(=O)CCCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C23H26N2O4/c1-2-28-18-13-11-17(12-14-18)19-8-5-15-24(19)22(26)10-6-16-25-20-7-3-4-9-21(20)29-23(25)27/h3-4,7,9,11-14,19H,2,5-6,8,10,15-16H2,1H3
InChIKeyMEVZCUDYOSFVMA-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.14
Rot. Bonds7

About 3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one

3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one (PubChem CID 18098164) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
PubChem CID18098164
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
SMILESCCOc1ccc(C2CCCN2C(=O)CCCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C23H26N2O4/c1-2-28-18-13-11-17(12-14-18)19-8-5-15-24(19)22(26)10-6-16-25-20-7-3-4-9-21(20)29-23(25)27/h3-4,7,9,11-14,19H,2,5-6,8,10,15-16H2,1H3
InChIKeyMEVZCUDYOSFVMA-UHFFFAOYSA-N
XLogP4.14
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18170258
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 18113379
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 99865867
tert-butyl N-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]carbamate
CID 51257063
3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 25473352
3-[3-[(2S)-2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 135963664
3-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 17417633
3-[2-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 129428379
5-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 139000306
3-(2,5-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 134047616

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one (CID 18098164) is 3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one is CCOc1ccc(C2CCCN2C(=O)CCCn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of 3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
The InChIKey is MEVZCUDYOSFVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-2-28-18-13-11-17(12-14-18)19-8-5-15-24(19)22(26)10-6-16-25-20-7-3-4-9-21(20)29-23(25)27/h3-4,7,9,11-14,19H,2,5-6,8,10,15-16H2,1H3.
What are the key properties of 3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one has a molecular weight of 394.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 18098164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).