(3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine

C48H55N3O6 — CID 167601353

IUPAC(3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine
SMILESC=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(O)c1.CC[C@H]1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(O)c1.NCc1ccccc1
InChIInChI=1S/C21H25NO3.C20H21NO3.C7H9N/c1-6-17-20(15-8-7-12(2)18(23)10-15)22(21(17)24)16-9-13(3)14(4)19(11-16)25-5;1-11-6-7-15(9-17(11)22)19-14(4)20(23)21(19)16-8-12(2)13(3)18(10-16)24-5;8-6-7-4-2-1-3-5-7/h7-11,17,20,23H,6H2,1-5H3;6-10,19,22H,4H2,1-3,5H3;1-5H,6,8H2/t17-,20+;19-;/m11./s1
InChIKeyJTWZGXGLPDWWTQ-PXKXLANMSA-N
MW769.98 g/mol
LogP9.56
Rot. Bonds8

About (3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine

(3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine (PubChem CID 167601353) has the molecular formula C48H55N3O6 and a molecular weight of 769.98 g/mol. Its IUPAC name is (3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine.

Molecular Properties

Compound Name(3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine
PubChem CID167601353
Molecular FormulaC48H55N3O6
Molecular Weight769.98 g/mol
Exact Mass769.41
IUPAC Name(3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine
SMILESC=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(O)c1.CC[C@H]1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(O)c1.NCc1ccccc1
InChIInChI=1S/C21H25NO3.C20H21NO3.C7H9N/c1-6-17-20(15-8-7-12(2)18(23)10-15)22(21(17)24)16-9-13(3)14(4)19(11-16)25-5;1-11-6-7-15(9-17(11)22)19-14(4)20(23)21(19)16-8-12(2)13(3)18(10-16)24-5;8-6-7-4-2-1-3-5-7/h7-11,17,20,23H,6H2,1-5H3;6-10,19,22H,4H2,1-3,5H3;1-5H,6,8H2/t17-,20+;19-;/m11./s1
InChIKeyJTWZGXGLPDWWTQ-PXKXLANMSA-N
XLogP9.56
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.98
LogP ≤ 59.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine?
The IUPAC name of (3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine (CID 167601353) is (3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine.
What is the SMILES notation for (3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine?
The canonical SMILES for (3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine is C=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(O)c1.CC[C@H]1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(O)c1.NCc1ccccc1.
What is the InChIKey of (3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine?
The InChIKey is JTWZGXGLPDWWTQ-PXKXLANMSA-N. The full InChI is InChI=1S/C21H25NO3.C20H21NO3.C7H9N/c1-6-17-20(15-8-7-12(2)18(23)10-15)22(21(17)24)16-9-13(3)14(4)19(11-16)25-5;1-11-6-7-15(9-17(11)22)19-14(4)20(23)21(19)16-8-12(2)13(3)18(10-16)24-5;8-6-7-4-2-1-3-5-7/h7-11,17,20,23H,6H2,1-5H3;6-10,19,22H,4H2,1-3,5H3;1-5H,6,8H2/t17-,20+;19-;/m11./s1.
What are the key properties of (3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine?
(3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine has a molecular weight of 769.98 g/mol, XLogP of 9.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine is sourced from PubChem (CID 167601353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).