N-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C38H35N3O6 — CID 126405266

IUPACN-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(OC)c1OCc1cccc2ccccc12
InChIInChI=1S/C38H35N3O6/c1-25-12-13-26(2)41(25)30-14-16-31(17-15-30)45-24-32-18-19-34(47-32)38(42)40-39-22-27-20-35(43-3)37(36(21-27)44-4)46-23-29-10-7-9-28-8-5-6-11-33(28)29/h5-22H,23-24H2,1-4H3,(H,40,42)/b39-22+
InChIKeyFFVRVRPHVGTFHZ-WVKHYPTHSA-N
MW629.71 g/mol
LogP7.78
Rot. Bonds12

About N-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126405266) has the molecular formula C38H35N3O6 and a molecular weight of 629.71 g/mol. Its IUPAC name is N-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
PubChem CID126405266
Molecular FormulaC38H35N3O6
Molecular Weight629.71 g/mol
Exact Mass629.25
IUPAC NameN-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(OC)c1OCc1cccc2ccccc12
InChIInChI=1S/C38H35N3O6/c1-25-12-13-26(2)41(25)30-14-16-31(17-15-30)45-24-32-18-19-34(47-32)38(42)40-39-22-27-20-35(43-3)37(36(21-27)44-4)46-23-29-10-7-9-28-8-5-6-11-33(28)29/h5-22H,23-24H2,1-4H3,(H,40,42)/b39-22+
InChIKeyFFVRVRPHVGTFHZ-WVKHYPTHSA-N
XLogP7.78
TPSA96.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]furan-2-carboxamide
CID 126405338
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126408692
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126404506
N-[(E)-[4-(cyanomethoxy)-3,5-dimethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126410089
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126405830
N-[(E)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126406494
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126405629
N-[(E)-[4-[(2,4-dibromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407866
methyl 2-[4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 126407562
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]furan-2-carboxamide
CID 126405523
N-[(E)-[3-chloro-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407440
N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126404546

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The IUPAC name of N-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126405266) is N-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is COc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(OC)c1OCc1cccc2ccccc12.
What is the InChIKey of N-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The InChIKey is FFVRVRPHVGTFHZ-WVKHYPTHSA-N. The full InChI is InChI=1S/C38H35N3O6/c1-25-12-13-26(2)41(25)30-14-16-31(17-15-30)45-24-32-18-19-34(47-32)38(42)40-39-22-27-20-35(43-3)37(36(21-27)44-4)46-23-29-10-7-9-28-8-5-6-11-33(28)29/h5-22H,23-24H2,1-4H3,(H,40,42)/b39-22+.
What are the key properties of N-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
N-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 629.71 g/mol, XLogP of 7.78, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126405266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).