(3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one

C20H20N2O4 — CID 89395176

IUPAC(3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one
SMILES[H]/N=C/C=C(\N)c1ccc(Oc2ccc(O[C@@]3(C)CCOC3=O)cc2)cc1
InChIInChI=1S/C20H20N2O4/c1-20(11-13-24-19(20)23)26-17-8-6-16(7-9-17)25-15-4-2-14(3-5-15)18(22)10-12-21/h2-10,12,21H,11,13,22H2,1H3/b18-10-,21-12+/t20-/m0/s1
InChIKeyFNLPBKBEBYNMSS-ZDVJKDPPSA-N
MW352.39 g/mol
LogP3.51
Rot. Bonds6

About (3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one

(3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one (PubChem CID 89395176) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one
PubChem CID89395176
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one
SMILES[H]/N=C/C=C(\N)c1ccc(Oc2ccc(O[C@@]3(C)CCOC3=O)cc2)cc1
InChIInChI=1S/C20H20N2O4/c1-20(11-13-24-19(20)23)26-17-8-6-16(7-9-17)25-15-4-2-14(3-5-15)18(22)10-12-21/h2-10,12,21H,11,13,22H2,1H3/b18-10-,21-12+/t20-/m0/s1
InChIKeyFNLPBKBEBYNMSS-ZDVJKDPPSA-N
XLogP3.51
TPSA94.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one?
The IUPAC name of (3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one (CID 89395176) is (3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one.
What is the SMILES notation for (3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one?
The canonical SMILES for (3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one is [H]/N=C/C=C(\N)c1ccc(Oc2ccc(O[C@@]3(C)CCOC3=O)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one?
The InChIKey is FNLPBKBEBYNMSS-ZDVJKDPPSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-20(11-13-24-19(20)23)26-17-8-6-16(7-9-17)25-15-4-2-14(3-5-15)18(22)10-12-21/h2-10,12,21H,11,13,22H2,1H3/b18-10-,21-12+/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one?
(3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one has a molecular weight of 352.39 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[4-[(Z)-1-amino-3-iminoprop-1-enyl]phenoxy]phenoxy]-3-methyloxolan-2-one is sourced from PubChem (CID 89395176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).