N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide

C29H25NO5 — CID 78103158

IUPACN-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide
SMILESC=CC(=O)NC(c1ccccc1)C(C(=O)C=Cc1cccc(O)c1)C(=O)C=Cc1cccc(O)c1
InChIInChI=1S/C29H25NO5/c1-2-27(35)30-29(22-10-4-3-5-11-22)28(25(33)16-14-20-8-6-12-23(31)18-20)26(34)17-15-21-9-7-13-24(32)19-21/h2-19,28-29,31-32H,1H2,(H,30,35)
InChIKeySZHWVJARXUAHDW-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.62
Rot. Bonds10

About N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide

N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide (PubChem CID 78103158) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide
PubChem CID78103158
Molecular FormulaC29H25NO5
Molecular Weight467.52 g/mol
Exact Mass467.17
IUPAC NameN-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide
SMILESC=CC(=O)NC(c1ccccc1)C(C(=O)C=Cc1cccc(O)c1)C(=O)C=Cc1cccc(O)c1
InChIInChI=1S/C29H25NO5/c1-2-27(35)30-29(22-10-4-3-5-11-22)28(25(33)16-14-20-8-6-12-23(31)18-20)26(34)17-15-21-9-7-13-24(32)19-21/h2-19,28-29,31-32H,1H2,(H,30,35)
InChIKeySZHWVJARXUAHDW-UHFFFAOYSA-N
XLogP4.62
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide?
The IUPAC name of N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide (CID 78103158) is N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide.
What is the SMILES notation for N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide?
The canonical SMILES for N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide is C=CC(=O)NC(c1ccccc1)C(C(=O)C=Cc1cccc(O)c1)C(=O)C=Cc1cccc(O)c1.
What is the InChIKey of N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide?
The InChIKey is SZHWVJARXUAHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO5/c1-2-27(35)30-29(22-10-4-3-5-11-22)28(25(33)16-14-20-8-6-12-23(31)18-20)26(34)17-15-21-9-7-13-24(32)19-21/h2-19,28-29,31-32H,1H2,(H,30,35).
What are the key properties of N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide?
N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide has a molecular weight of 467.52 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-hydroxyphenyl)-2-[3-(3-hydroxyphenyl)prop-2-enoyl]-3-oxo-1-phenylpent-4-enyl]prop-2-enamide is sourced from PubChem (CID 78103158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).