2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile

C23H19N3O5 — CID 9052877

IUPAC2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C2\N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)ccc1OCC#N
InChIInChI=1S/C23H19N3O5/c1-29-20-14-15(4-9-19(20)30-12-10-24)13-18-23(28)31-22(25-18)16-5-7-17(8-6-16)26-11-2-3-21(26)27/h4-9,13-14H,2-3,11-12H2,1H3/b18-13-
InChIKeyAPSRBCPNROPICE-AQTBWJFISA-N
MW417.42 g/mol
LogP3.07
Rot. Bonds6

About 2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile

2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 9052877) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
PubChem CID9052877
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
SMILESCOc1cc(/C=C2\N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)ccc1OCC#N
InChIInChI=1S/C23H19N3O5/c1-29-20-14-15(4-9-19(20)30-12-10-24)13-18-23(28)31-22(25-18)16-5-7-17(8-6-16)26-11-2-3-21(26)27/h4-9,13-14H,2-3,11-12H2,1H3/b18-13-
InChIKeyAPSRBCPNROPICE-AQTBWJFISA-N
XLogP3.07
TPSA101.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3-fluoro-4-methoxyphenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one
CID 9052919
2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 124661037
2-[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 9313281
(4Z)-4-[(3,4-difluorophenyl)methylidene]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-5-one
CID 9052904
2-[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9312808
(4E)-2-(4-methoxyphenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6491479
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052018
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914
methyl 2-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19669906

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile (CID 9052877) is 2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile is COc1cc(/C=C2\N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)ccc1OCC#N.
What is the InChIKey of 2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is APSRBCPNROPICE-AQTBWJFISA-N. The full InChI is InChI=1S/C23H19N3O5/c1-29-20-14-15(4-9-19(20)30-12-10-24)13-18-23(28)31-22(25-18)16-5-7-17(8-6-16)26-11-2-3-21(26)27/h4-9,13-14H,2-3,11-12H2,1H3/b18-13-.
What are the key properties of 2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile?
2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 417.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(Z)-[5-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 9052877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).