5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide

C32H29N3O4 — CID 126409092

IUPAC5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
SMILESCc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccccc3OCc3ccccc3)o2)cc1
InChIInChI=1S/C32H29N3O4/c1-23-12-13-24(2)35(23)27-14-16-28(17-15-27)37-22-29-18-19-31(39-29)32(36)34-33-20-26-10-6-7-11-30(26)38-21-25-8-4-3-5-9-25/h3-20H,21-22H2,1-2H3,(H,34,36)/b33-20+
InChIKeyQNBCVASCUYCFAE-FMFFXOCNSA-N
MW519.60 g/mol
LogP6.61
Rot. Bonds10

About 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 126409092) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
PubChem CID126409092
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
SMILESCc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccccc3OCc3ccccc3)o2)cc1
InChIInChI=1S/C32H29N3O4/c1-23-12-13-24(2)35(23)27-14-16-28(17-15-27)37-22-29-18-19-31(39-29)32(36)34-33-20-26-10-6-7-11-30(26)38-21-25-8-4-3-5-9-25/h3-20H,21-22H2,1-2H3,(H,34,36)/b33-20+
InChIKeyQNBCVASCUYCFAE-FMFFXOCNSA-N
XLogP6.61
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 3679410
[2-[(Z)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126414943
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407223
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407205
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126408692
4-(2,5-dimethylpyrrol-1-yl)-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3515304
2-[2-[[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126404689
N-[(E)-[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126410788
4-[[5-(dimethylamino)-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126409448
3-[[1-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
CID 126409200
5-methyl-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 5427041
N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126409424

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide?
The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide (CID 126409092) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide.
What is the SMILES notation for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide?
The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3ccccc3OCc3ccccc3)o2)cc1.
What is the InChIKey of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide?
The InChIKey is QNBCVASCUYCFAE-FMFFXOCNSA-N. The full InChI is InChI=1S/C32H29N3O4/c1-23-12-13-24(2)35(23)27-14-16-28(17-15-27)37-22-29-18-19-31(39-29)32(36)34-33-20-26-10-6-7-11-30(26)38-21-25-8-4-3-5-9-25/h3-20H,21-22H2,1-2H3,(H,34,36)/b33-20+.
What are the key properties of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide?
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 519.60 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126409092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).