N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide

C37H35NO5 — CID 168806016

IUPACN-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(C=CC(=O)Nc2ccc(C(=O)C=Cc3ccc(OCCC)cc3)c(C(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C37H35NO5/c1-3-24-42-31-17-10-27(11-18-31)14-22-35(39)33-21-16-30(26-34(33)37(41)29-8-6-5-7-9-29)38-36(40)23-15-28-12-19-32(20-13-28)43-25-4-2/h5-23,26H,3-4,24-25H2,1-2H3,(H,38,40)
InChIKeyILRJQBNDPWNFAZ-UHFFFAOYSA-N
MW573.69 g/mol
LogP8.04
Rot. Bonds14

About N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide

N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide (PubChem CID 168806016) has the molecular formula C37H35NO5 and a molecular weight of 573.69 g/mol. Its IUPAC name is N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide
PubChem CID168806016
Molecular FormulaC37H35NO5
Molecular Weight573.69 g/mol
Exact Mass573.25
IUPAC NameN-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(C=CC(=O)Nc2ccc(C(=O)C=Cc3ccc(OCCC)cc3)c(C(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C37H35NO5/c1-3-24-42-31-17-10-27(11-18-31)14-22-35(39)33-21-16-30(26-34(33)37(41)29-8-6-5-7-9-29)38-36(40)23-15-28-12-19-32(20-13-28)43-25-4-2/h5-23,26H,3-4,24-25H2,1-2H3,(H,38,40)
InChIKeyILRJQBNDPWNFAZ-UHFFFAOYSA-N
XLogP8.04
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791655
methyl 4-[3-(4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 3535563
3-(4-fluorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 4943064
N-(4-fluorophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791684
(E)-3-(4-chlorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 17195487
(E)-3-(4-propoxyphenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 98823643
(E)-N-(3-butoxyphenyl)-3-phenylprop-2-enamide
CID 17094994
N-[2,5-diethoxy-4-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19181852
ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4138200
N-(3-bromophenyl)-3-(4-butoxyphenyl)prop-2-enamide
CID 5049931
(E)-N-(3-acetylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 797467
(E)-N-(2-iodophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 55771428

Frequently Asked Questions

What is the IUPAC name of N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide?
The IUPAC name of N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide (CID 168806016) is N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(C=CC(=O)Nc2ccc(C(=O)C=Cc3ccc(OCCC)cc3)c(C(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide?
The InChIKey is ILRJQBNDPWNFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO5/c1-3-24-42-31-17-10-27(11-18-31)14-22-35(39)33-21-16-30(26-34(33)37(41)29-8-6-5-7-9-29)38-36(40)23-15-28-12-19-32(20-13-28)43-25-4-2/h5-23,26H,3-4,24-25H2,1-2H3,(H,38,40).
What are the key properties of N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide?
N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide has a molecular weight of 573.69 g/mol, XLogP of 8.04, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzoyl-4-[3-(4-propoxyphenyl)prop-2-enoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 168806016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).