(4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate

C27H23NO4 — CID 45280981

IUPAC(4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate
SMILESCOc1ccc(OC(=O)N2C/C(=C/c3ccccc3)C(=O)/C(=C\c3ccccc3)C2)cc1
InChIInChI=1S/C27H23NO4/c1-31-24-12-14-25(15-13-24)32-27(30)28-18-22(16-20-8-4-2-5-9-20)26(29)23(19-28)17-21-10-6-3-7-11-21/h2-17H,18-19H2,1H3/b22-16-,23-17-
InChIKeyRTUXBVLRCHGASV-IDUDEYGOSA-N
MW425.48 g/mol
LogP5.25
Rot. Bonds4

About (4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate

(4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate (PubChem CID 45280981) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is (4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate
PubChem CID45280981
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name(4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate
SMILESCOc1ccc(OC(=O)N2C/C(=C/c3ccccc3)C(=O)/C(=C\c3ccccc3)C2)cc1
InChIInChI=1S/C27H23NO4/c1-31-24-12-14-25(15-13-24)32-27(30)28-18-22(16-20-8-4-2-5-9-20)26(29)23(19-28)17-21-10-6-3-7-11-21/h2-17H,18-19H2,1H3/b22-16-,23-17-
InChIKeyRTUXBVLRCHGASV-IDUDEYGOSA-N
XLogP5.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate (CID 45280981) is (4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate is COc1ccc(OC(=O)N2C/C(=C/c3ccccc3)C(=O)/C(=C\c3ccccc3)C2)cc1.
What is the InChIKey of (4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate?
The InChIKey is RTUXBVLRCHGASV-IDUDEYGOSA-N. The full InChI is InChI=1S/C27H23NO4/c1-31-24-12-14-25(15-13-24)32-27(30)28-18-22(16-20-8-4-2-5-9-20)26(29)23(19-28)17-21-10-6-3-7-11-21/h2-17H,18-19H2,1H3/b22-16-,23-17-.
What are the key properties of (4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate?
(4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (3Z,5Z)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 45280981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).