(5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one

C28H32N4O3 — CID 90682976

IUPAC(5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one
SMILESCCCc1cn(C/C=C2/C(OCc3ccccc3)=C(OCc3ccccc3)C(=O)N2CCC)nn1
InChIInChI=1S/C28H32N4O3/c1-3-11-24-19-31(30-29-24)18-16-25-26(34-20-22-12-7-5-8-13-22)27(28(33)32(25)17-4-2)35-21-23-14-9-6-10-15-23/h5-10,12-16,19H,3-4,11,17-18,20-21H2,1-2H3/b25-16-
InChIKeyIKDSRWJSZKSKSO-XYGWBWBKSA-N
MW472.59 g/mol
LogP5.01
Rot. Bonds12

About (5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one

(5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one (PubChem CID 90682976) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is (5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one.

Molecular Properties

Compound Name(5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one
PubChem CID90682976
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name(5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one
SMILESCCCc1cn(C/C=C2/C(OCc3ccccc3)=C(OCc3ccccc3)C(=O)N2CCC)nn1
InChIInChI=1S/C28H32N4O3/c1-3-11-24-19-31(30-29-24)18-16-25-26(34-20-22-12-7-5-8-13-22)27(28(33)32(25)17-4-2)35-21-23-14-9-6-10-15-23/h5-10,12-16,19H,3-4,11,17-18,20-21H2,1-2H3/b25-16-
InChIKeyIKDSRWJSZKSKSO-XYGWBWBKSA-N
XLogP5.01
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one?
The IUPAC name of (5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one (CID 90682976) is (5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one.
What is the SMILES notation for (5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one?
The canonical SMILES for (5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one is CCCc1cn(C/C=C2/C(OCc3ccccc3)=C(OCc3ccccc3)C(=O)N2CCC)nn1.
What is the InChIKey of (5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one?
The InChIKey is IKDSRWJSZKSKSO-XYGWBWBKSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-3-11-24-19-31(30-29-24)18-16-25-26(34-20-22-12-7-5-8-13-22)27(28(33)32(25)17-4-2)35-21-23-14-9-6-10-15-23/h5-10,12-16,19H,3-4,11,17-18,20-21H2,1-2H3/b25-16-.
What are the key properties of (5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one?
(5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one has a molecular weight of 472.59 g/mol, XLogP of 5.01, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one is sourced from PubChem (CID 90682976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).