N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide

C29H27N3O3 — CID 137173917

IUPACN-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
SMILESC=CCc1cc(/C=N/NC(=O)c2ccc(-n3c(C)ccc3-c3ccccc3)cc2)cc(OC)c1O
InChIInChI=1S/C29H27N3O3/c1-4-8-24-17-21(18-27(35-3)28(24)33)19-30-31-29(34)23-12-14-25(15-13-23)32-20(2)11-16-26(32)22-9-6-5-7-10-22/h4-7,9-19,33H,1,8H2,2-3H3,(H,31,34)/b30-19+
InChIKeyQXEGUTCSLNJXFK-NDZAJKAJSA-N
MW465.55 g/mol
LogP5.66
Rot. Bonds8

About N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide

N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide (PubChem CID 137173917) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
PubChem CID137173917
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
SMILESC=CCc1cc(/C=N/NC(=O)c2ccc(-n3c(C)ccc3-c3ccccc3)cc2)cc(OC)c1O
InChIInChI=1S/C29H27N3O3/c1-4-8-24-17-21(18-27(35-3)28(24)33)19-30-31-29(34)23-12-14-25(15-13-23)32-20(2)11-16-26(32)22-9-6-5-7-10-22/h4-7,9-19,33H,1,8H2,2-3H3,(H,31,34)/b30-19+
InChIKeyQXEGUTCSLNJXFK-NDZAJKAJSA-N
XLogP5.66
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 137173958
3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide
CID 137149844
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 6013916
4-fluoro-N-[1-[(2E)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 135715682
N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 6065682
4-(2,5-diphenylpyrrol-1-yl)-N-[(Z)-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126015634
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684476
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 5064739
N-[(E)-(5-chloro-2-hydroxy-3-iodophenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 137173786
4-[(benzylhydrazinylidene)methyl]-2-methoxy-6-prop-2-enylphenol
CID 136704588
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-methylbenzamide
CID 4613263
N-[(Z)-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
CID 124534113

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide (CID 137173917) is N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide is C=CCc1cc(/C=N/NC(=O)c2ccc(-n3c(C)ccc3-c3ccccc3)cc2)cc(OC)c1O.
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?
The InChIKey is QXEGUTCSLNJXFK-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-4-8-24-17-21(18-27(35-3)28(24)33)19-30-31-29(34)23-12-14-25(15-13-23)32-20(2)11-16-26(32)22-9-6-5-7-10-22/h4-7,9-19,33H,1,8H2,2-3H3,(H,31,34)/b30-19+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?
N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide has a molecular weight of 465.55 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide is sourced from PubChem (CID 137173917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).