(4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one

C32H32N4O3 — CID 71594490

IUPAC(4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCCCCN1C(=O)C(n2cc(COc3ccc(C(=O)/C=C/C4=CCC=C4)cc3)nn2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C32H32N4O3/c1-2-3-21-35-29(19-13-24-9-5-4-6-10-24)31(32(35)38)36-22-27(33-34-36)23-39-28-17-15-26(16-18-28)30(37)20-14-25-11-7-8-12-25/h4-7,9-20,22,29,31H,2-3,8,21,23H2,1H3/b19-13+,20-14+/t29-,31?/m1/s1
InChIKeyHWPHWGUKTABKBI-IICMDZRTSA-N
MW520.63 g/mol
LogP5.75
Rot. Bonds12

About (4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one

(4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one (PubChem CID 71594490) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is (4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one.

Molecular Properties

Compound Name(4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one
PubChem CID71594490
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name(4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one
SMILESCCCCN1C(=O)C(n2cc(COc3ccc(C(=O)/C=C/C4=CCC=C4)cc3)nn2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C32H32N4O3/c1-2-3-21-35-29(19-13-24-9-5-4-6-10-24)31(32(35)38)36-22-27(33-34-36)23-39-28-17-15-26(16-18-28)30(37)20-14-25-11-7-8-12-25/h4-7,9-20,22,29,31H,2-3,8,21,23H2,1H3/b19-13+,20-14+/t29-,31?/m1/s1
InChIKeyHWPHWGUKTABKBI-IICMDZRTSA-N
XLogP5.75
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-[4-[4-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]butoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one
CID 134816412
(E)-1-[4-[5-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenoxy]methyl]triazol-1-yl]pentoxy]phenyl]-3-cyclopenta-1,4-dien-1-ylprop-2-en-1-one
CID 134816414
(E)-1-[4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]phenyl]-3-phenylprop-2-en-1-one
CID 85468959
(E)-1-[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 155512880
(E)-1-[4-[4-(dibutylamino)butoxy]phenyl]-3-phenylprop-2-en-1-one
CID 118715723
(E)-3-(4-chlorophenyl)-1-[3-[4-(phenoxymethyl)triazol-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 117055065
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
2-[3-oxo-3-(4-pentoxyphenyl)prop-1-enyl]benzoic acid
CID 150978242
(E)-1-(1-methylpyrazol-4-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19543215
N-butyl-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055237
2-methylidene-4-[4-(3-phenylprop-2-enoyl)phenoxy]butanoic acid
CID 54553910

Frequently Asked Questions

What is the IUPAC name of (4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one?
The IUPAC name of (4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one (CID 71594490) is (4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one.
What is the SMILES notation for (4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one?
The canonical SMILES for (4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one is CCCCN1C(=O)C(n2cc(COc3ccc(C(=O)/C=C/C4=CCC=C4)cc3)nn2)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of (4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one?
The InChIKey is HWPHWGUKTABKBI-IICMDZRTSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-2-3-21-35-29(19-13-24-9-5-4-6-10-24)31(32(35)38)36-22-27(33-34-36)23-39-28-17-15-26(16-18-28)30(37)20-14-25-11-7-8-12-25/h4-7,9-20,22,29,31H,2-3,8,21,23H2,1H3/b19-13+,20-14+/t29-,31?/m1/s1.
What are the key properties of (4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one?
(4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one has a molecular weight of 520.63 g/mol, XLogP of 5.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-butyl-3-[4-[[4-[(E)-3-cyclopenta-1,4-dien-1-ylprop-2-enoyl]phenoxy]methyl]triazol-1-yl]-4-[(E)-2-phenylethenyl]azetidin-2-one is sourced from PubChem (CID 71594490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).