(E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid

C25H20N2O3 — CID 170766319

IUPAC(E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C25H20N2O3/c1-17-2-4-19(5-3-17)16-27-25(30)23-13-20(8-11-24(28)29)12-22(14-23)21-9-6-18(15-26)7-10-21/h2-14H,16H2,1H3,(H,27,30)(H,28,29)/b11-8+
InChIKeyDCJWEOKNYFFSEX-DHZHZOJOSA-N
MW396.45 g/mol
LogP4.56
Rot. Bonds6

About (E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid

(E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 170766319) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID170766319
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name(E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C25H20N2O3/c1-17-2-4-19(5-3-17)16-27-25(30)23-13-20(8-11-24(28)29)12-22(14-23)21-9-6-18(15-26)7-10-21/h2-14H,16H2,1H3,(H,27,30)(H,28,29)/b11-8+
InChIKeyDCJWEOKNYFFSEX-DHZHZOJOSA-N
XLogP4.56
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid (CID 170766319) is (E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid is Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of (E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is DCJWEOKNYFFSEX-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-17-2-4-19(5-3-17)16-27-25(30)23-13-20(8-11-24(28)29)12-22(14-23)21-9-6-18(15-26)7-10-21/h2-14H,16H2,1H3,(H,27,30)(H,28,29)/b11-8+.
What are the key properties of (E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 396.45 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-cyanophenyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 170766319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).