N-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide

C31H25NO5 — CID 162435988

IUPACN-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1ccc(OCc3ccccc3)c(OCc3ccccc3)c1)O2
InChIInChI=1S/C31H25NO5/c1-21(33)32-25-13-15-27-26(18-25)31(34)30(37-27)17-24-12-14-28(35-19-22-8-4-2-5-9-22)29(16-24)36-20-23-10-6-3-7-11-23/h2-18H,19-20H2,1H3,(H,32,33)/b30-17-
InChIKeyBSOAHRPSGPGDFF-LQNQUEJISA-N
MW491.54 g/mol
LogP6.42
Rot. Bonds8

About N-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide

N-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide (PubChem CID 162435988) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide.

Molecular Properties

Compound NameN-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
PubChem CID162435988
Molecular FormulaC31H25NO5
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC NameN-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1ccc(OCc3ccccc3)c(OCc3ccccc3)c1)O2
InChIInChI=1S/C31H25NO5/c1-21(33)32-25-13-15-27-26(18-25)31(34)30(37-27)17-24-12-14-28(35-19-22-8-4-2-5-9-22)29(16-24)36-20-23-10-6-3-7-11-23/h2-18H,19-20H2,1H3,(H,32,33)/b30-17-
InChIKeyBSOAHRPSGPGDFF-LQNQUEJISA-N
XLogP6.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one
CID 18823547
N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]acetamide
CID 6117131
3-acetamido-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6148632
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 67047065
N-[2-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-4-oxochromen-6-yl]acetamide
CID 69321477
N-(3-phenylmethoxy-4-prop-2-enylphenyl)acetamide
CID 18973919
N-(4-phenylmethoxy-3-propylphenyl)acetamide
CID 57080743
(4-formyl-2-phenylmethoxyphenyl) acetate
CID 71357562
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126171217
(E)-N-[4-(dimethylamino)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1190683
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737
[2-methoxy-4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylprop-2-enoate
CID 138756499

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide?
The IUPAC name of N-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide (CID 162435988) is N-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide.
What is the SMILES notation for N-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide?
The canonical SMILES for N-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide is CC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1ccc(OCc3ccccc3)c(OCc3ccccc3)c1)O2.
What is the InChIKey of N-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide?
The InChIKey is BSOAHRPSGPGDFF-LQNQUEJISA-N. The full InChI is InChI=1S/C31H25NO5/c1-21(33)32-25-13-15-27-26(18-25)31(34)30(37-27)17-24-12-14-28(35-19-22-8-4-2-5-9-22)29(16-24)36-20-23-10-6-3-7-11-23/h2-18H,19-20H2,1H3,(H,32,33)/b30-17-.
What are the key properties of N-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide?
N-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide has a molecular weight of 491.54 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-3-oxo-1-benzofuran-5-yl]acetamide is sourced from PubChem (CID 162435988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).