(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione

C27H25NO3 — CID 10364309

IUPAC(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione
SMILESCc1ccccc1C(=O)/C=C/C(=C\N(O)Cc1ccccc1)C(=O)c1ccccc1C
InChIInChI=1S/C27H25NO3/c1-20-10-6-8-14-24(20)26(29)17-16-23(27(30)25-15-9-7-11-21(25)2)19-28(31)18-22-12-4-3-5-13-22/h3-17,19,31H,18H2,1-2H3/b17-16+,23-19+
InChIKeyHANRABQDKFXCDG-BNINBPOBSA-N
MW411.50 g/mol
LogP5.70
Rot. Bonds8

About (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione

(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione (PubChem CID 10364309) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione.

Molecular Properties

Compound Name(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione
PubChem CID10364309
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione
SMILESCc1ccccc1C(=O)/C=C/C(=C\N(O)Cc1ccccc1)C(=O)c1ccccc1C
InChIInChI=1S/C27H25NO3/c1-20-10-6-8-14-24(20)26(29)17-16-23(27(30)25-15-9-7-11-21(25)2)19-28(31)18-22-12-4-3-5-13-22/h3-17,19,31H,18H2,1-2H3/b17-16+,23-19+
InChIKeyHANRABQDKFXCDG-BNINBPOBSA-N
XLogP5.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2,6-dimethoxyphenyl)pent-2-ene-1,5-dione
CID 10368803
1-(2-methylphenyl)hex-2-en-1-one
CID 66890387
ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one
CID 142097365
N-benzyl-2-methyl-N-propan-2-ylbenzamide
CID 562391
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one
CID 76951491
(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
CID 91348083
(E)-3-(2-hydroxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 164898916
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
2-methylidene-1-(2-methylphenyl)pent-4-en-1-one
CID 160526359
N-benzyl-N-[(1Z,3E)-1-(2-methylphenyl)-4-trimethylsilylbuta-1,3-dienyl]acetamide
CID 176893365
1-(2-methylphenyl)butane-1,2-dione
CID 69199618

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione?
The IUPAC name of (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione (CID 10364309) is (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione.
What is the SMILES notation for (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione?
The canonical SMILES for (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione is Cc1ccccc1C(=O)/C=C/C(=C\N(O)Cc1ccccc1)C(=O)c1ccccc1C.
What is the InChIKey of (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione?
The InChIKey is HANRABQDKFXCDG-BNINBPOBSA-N. The full InChI is InChI=1S/C27H25NO3/c1-20-10-6-8-14-24(20)26(29)17-16-23(27(30)25-15-9-7-11-21(25)2)19-28(31)18-22-12-4-3-5-13-22/h3-17,19,31H,18H2,1-2H3/b17-16+,23-19+.
What are the key properties of (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione?
(E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione has a molecular weight of 411.50 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-[[benzyl(hydroxy)amino]methylidene]-1,5-bis(2-methylphenyl)pent-2-ene-1,5-dione is sourced from PubChem (CID 10364309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).