(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one

C23H23Cl2NO2 — CID 71663528

IUPAC(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one
SMILESC=CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIInChI=1S/C23H23Cl2NO2/c1-2-4-20-23(27)26(14-15-7-8-15)21(16-9-11-18(24)12-10-16)22(28-20)17-5-3-6-19(25)13-17/h2-3,5-6,9-13,15,20-22H,1,4,7-8,14H2/t20-,21+,22-/m0/s1
InChIKeyGYOAZTPSRBBAKY-BDTNDASRSA-N
MW416.35 g/mol
LogP5.99
Rot. Bonds6

About (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one

(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one (PubChem CID 71663528) has the molecular formula C23H23Cl2NO2 and a molecular weight of 416.35 g/mol. Its IUPAC name is (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one
PubChem CID71663528
Molecular FormulaC23H23Cl2NO2
Molecular Weight416.35 g/mol
Exact Mass415.11
IUPAC Name(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one
SMILESC=CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIInChI=1S/C23H23Cl2NO2/c1-2-4-20-23(27)26(14-15-7-8-15)21(16-9-11-18(24)12-10-16)22(28-20)17-5-3-6-19(25)13-17/h2-3,5-6,9-13,15,20-22H,1,4,7-8,14H2/t20-,21+,22-/m0/s1
InChIKeyGYOAZTPSRBBAKY-BDTNDASRSA-N
XLogP5.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.35
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one?
The IUPAC name of (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one (CID 71663528) is (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one.
What is the SMILES notation for (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one?
The canonical SMILES for (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one is C=CC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O.
What is the InChIKey of (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one?
The InChIKey is GYOAZTPSRBBAKY-BDTNDASRSA-N. The full InChI is InChI=1S/C23H23Cl2NO2/c1-2-4-20-23(27)26(14-15-7-8-15)21(16-9-11-18(24)12-10-16)22(28-20)17-5-3-6-19(25)13-17/h2-3,5-6,9-13,15,20-22H,1,4,7-8,14H2/t20-,21+,22-/m0/s1.
What are the key properties of (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one?
(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one has a molecular weight of 416.35 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-prop-2-enylmorpholin-3-one is sourced from PubChem (CID 71663528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).