N-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C27H27N5O5 — CID 3978130

IUPACN-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H27N5O5/c1-3-31(4-2)22-13-10-19(11-14-22)16-23(29-26(34)21-8-6-5-7-9-21)27(35)30-28-18-20-12-15-25(33)24(17-20)32(36)37/h5-18,33H,3-4H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyJIESPIXTYUIEGL-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.07
Rot. Bonds10

About N-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3978130) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3978130
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC NameN-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C27H27N5O5/c1-3-31(4-2)22-13-10-19(11-14-22)16-23(29-26(34)21-8-6-5-7-9-21)27(35)30-28-18-20-12-15-25(33)24(17-20)32(36)37/h5-18,33H,3-4H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyJIESPIXTYUIEGL-UHFFFAOYSA-N
XLogP4.07
TPSA137.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 3978130) is N-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JIESPIXTYUIEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-3-31(4-2)22-13-10-19(11-14-22)16-23(29-26(34)21-8-6-5-7-9-21)27(35)30-28-18-20-12-15-25(33)24(17-20)32(36)37/h5-18,33H,3-4H2,1-2H3,(H,29,34)(H,30,35).
What are the key properties of N-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 501.54 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(diethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3978130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).