N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide

C27H25N3O3 — CID 3360376

IUPACN-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=C(C)C=Cc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c1-20(13-14-21-9-5-3-6-10-21)29-30-27(32)25(19-22-15-17-24(33-2)18-16-22)28-26(31)23-11-7-4-8-12-23/h3-19H,1-2H3,(H,28,31)(H,30,32)
InChIKeyNCHREFJEXWKMQY-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.67
Rot. Bonds8

About N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide

N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide (PubChem CID 3360376) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide
PubChem CID3360376
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=C(C)C=Cc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c1-20(13-14-21-9-5-3-6-10-21)29-30-27(32)25(19-22-15-17-24(33-2)18-16-22)28-26(31)23-11-7-4-8-12-23/h3-19H,1-2H3,(H,28,31)(H,30,32)
InChIKeyNCHREFJEXWKMQY-UHFFFAOYSA-N
XLogP4.67
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 7348333
N-[(E)-1-[4-(diethylamino)phenyl]-3-oxo-3-[(2E)-2-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazinyl]prop-1-en-2-yl]benzamide
CID 46502615
N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 724511
N-[(E)-3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 92847415
N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852210
N-[3-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2857122
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2856218
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 129439037
methyl 2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoate
CID 2933415

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide (CID 3360376) is N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=C(C)C=Cc2ccccc2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
The InChIKey is NCHREFJEXWKMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-20(13-14-21-9-5-3-6-10-21)29-30-27(32)25(19-22-15-17-24(33-2)18-16-22)28-26(31)23-11-7-4-8-12-23/h3-19H,1-2H3,(H,28,31)(H,30,32).
What are the key properties of N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide?
N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 3360376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).