N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C27H21N5O5 — CID 4052348

IUPACN-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NN=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1O)NC(=O)c1ccccc1
InChIInChI=1S/C27H21N5O5/c33-25-11-5-4-9-20(25)17-24(29-26(34)19-7-2-1-3-8-19)27(35)30-28-18-23-10-6-16-31(23)21-12-14-22(15-13-21)32(36)37/h1-18,33H,(H,29,34)(H,30,35)
InChIKeyCHLKTCIRWCTLJN-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.01
Rot. Bonds8

About N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 4052348) has the molecular formula C27H21N5O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID4052348
Molecular FormulaC27H21N5O5
Molecular Weight495.50 g/mol
Exact Mass495.15
IUPAC NameN-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NN=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1O)NC(=O)c1ccccc1
InChIInChI=1S/C27H21N5O5/c33-25-11-5-4-9-20(25)17-24(29-26(34)19-7-2-1-3-8-19)27(35)30-28-18-23-10-6-16-31(23)21-12-14-22(15-13-21)32(36)37/h1-18,33H,(H,29,34)(H,30,35)
InChIKeyCHLKTCIRWCTLJN-UHFFFAOYSA-N
XLogP4.01
TPSA138.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-1-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2859898
N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137195520
3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 5452566
N-[(Z)-3-[(2Z)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-1-(2-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135915933
[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3647366
N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207080
3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 6111109
N-[(Z)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207079
4-methyl-N-[3-methyl-1-[(2Z)-2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 6071882
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 136828758
2-(2-nitrophenyl)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 4244555
N-[1-(2-hydroxyphenyl)-3-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4914109

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 4052348) is N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is O=C(NN=Cc1cccn1-c1ccc([N+](=O)[O-])cc1)C(=Cc1ccccc1O)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is CHLKTCIRWCTLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O5/c33-25-11-5-4-9-20(25)17-24(29-26(34)19-7-2-1-3-8-19)27(35)30-28-18-23-10-6-16-31(23)21-12-14-22(15-13-21)32(36)37/h1-18,33H,(H,29,34)(H,30,35).
What are the key properties of N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 495.50 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 4052348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).