5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide

C27H19ClN2O3 — CID 126028451

IUPAC5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(OCc2cccc3ccccc23)cc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C27H19ClN2O3/c28-22-10-13-25-21(14-22)15-26(33-25)27(31)30-29-16-18-8-11-23(12-9-18)32-17-20-6-3-5-19-4-1-2-7-24(19)20/h1-16H,17H2,(H,30,31)/b29-16+
InChIKeyCQTUSTRMCVBELV-MUFRIFMGSA-N
MW454.91 g/mol
LogP6.58
Rot. Bonds6

About 5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126028451) has the molecular formula C27H19ClN2O3 and a molecular weight of 454.91 g/mol. Its IUPAC name is 5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126028451
Molecular FormulaC27H19ClN2O3
Molecular Weight454.91 g/mol
Exact Mass454.11
IUPAC Name5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1ccc(OCc2cccc3ccccc23)cc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C27H19ClN2O3/c28-22-10-13-25-21(14-22)15-26(33-25)27(31)30-29-16-18-8-11-23(12-9-18)32-17-20-6-3-5-19-4-1-2-7-24(19)20/h1-16H,17H2,(H,30,31)/b29-16+
InChIKeyCQTUSTRMCVBELV-MUFRIFMGSA-N
XLogP6.58
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.91
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126031279
5-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028187
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 1018695
5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126021466
5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126030040
5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126024892
2-fluoro-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 4534177
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194447
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126023954
5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126194455
4-chloro-N-[(Z)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 94847929
5-chloro-N-[(E)-[3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126028772

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126028451) is 5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1ccc(OCc2cccc3ccccc23)cc1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is CQTUSTRMCVBELV-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H19ClN2O3/c28-22-10-13-25-21(14-22)15-26(33-25)27(31)30-29-16-18-8-11-23(12-9-18)32-17-20-6-3-5-19-4-1-2-7-24(19)20/h1-16H,17H2,(H,30,31)/b29-16+.
What are the key properties of 5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 454.91 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126028451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).