N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide

C27H23N3O3 — CID 100559752

IUPACN-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C27H23N3O3/c1-19-5-2-3-7-24(19)26(31)30-25(18-23-6-4-16-33-23)27(32)29-22-10-8-20(9-11-22)17-21-12-14-28-15-13-21/h2-16,18H,17H2,1H3,(H,29,32)(H,30,31)/b25-18-
InChIKeySRLCEOQEKIEWCO-BWAHOGKJSA-N
MW437.50 g/mol
LogP4.98
Rot. Bonds7

About N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide

N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide (PubChem CID 100559752) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide
PubChem CID100559752
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC NameN-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C27H23N3O3/c1-19-5-2-3-7-24(19)26(31)30-25(18-23-6-4-16-33-23)27(32)29-22-10-8-20(9-11-22)17-21-12-14-28-15-13-21/h2-16,18H,17H2,1H3,(H,29,32)(H,30,31)/b25-18-
InChIKeySRLCEOQEKIEWCO-BWAHOGKJSA-N
XLogP4.98
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide (CID 100559752) is N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide?
The InChIKey is SRLCEOQEKIEWCO-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-19-5-2-3-7-24(19)26(31)30-25(18-23-6-4-16-33-23)27(32)29-22-10-8-20(9-11-22)17-21-12-14-28-15-13-21/h2-16,18H,17H2,1H3,(H,29,32)(H,30,31)/b25-18-.
What are the key properties of N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide?
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide has a molecular weight of 437.50 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-(pyridin-4-ylmethyl)anilino]prop-1-en-2-yl]-2-methylbenzamide is sourced from PubChem (CID 100559752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).