5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide

C33H30N2O5 — CID 126194455

IUPAC5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESC=CCc1cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc(OC)c1OCc1cccc2ccccc12
InChIInChI=1S/C33H30N2O5/c1-4-9-24-16-22(20-34-35-33(36)31-19-26-18-27(38-5-2)14-15-29(26)40-31)17-30(37-3)32(24)39-21-25-12-8-11-23-10-6-7-13-28(23)25/h4,6-8,10-20H,1,5,9,21H2,2-3H3,(H,35,36)/b34-20+
InChIKeyXMYHGEVHDXUZEI-QXUDOOCXSA-N
MW534.61 g/mol
LogP7.06
Rot. Bonds11

About 5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide

5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126194455) has the molecular formula C33H30N2O5 and a molecular weight of 534.61 g/mol. Its IUPAC name is 5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126194455
Molecular FormulaC33H30N2O5
Molecular Weight534.61 g/mol
Exact Mass534.22
IUPAC Name5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESC=CCc1cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc(OC)c1OCc1cccc2ccccc12
InChIInChI=1S/C33H30N2O5/c1-4-9-24-16-22(20-34-35-33(36)31-19-26-18-27(38-5-2)14-15-29(26)40-31)17-30(37-3)32(24)39-21-25-12-8-11-23-10-6-7-13-28(23)25/h4,6-8,10-20H,1,5,9,21H2,2-3H3,(H,35,36)/b34-20+
InChIKeyXMYHGEVHDXUZEI-QXUDOOCXSA-N
XLogP7.06
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194179
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194447
5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193778
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 4085557
N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126197322
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191324
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192569
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192822
N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192877
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193925
N-[(Z)-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]benzo[e][1]benzofuran-2-carboxamide
CID 135708636
5-ethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137131326

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126194455) is 5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide is C=CCc1cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc(OC)c1OCc1cccc2ccccc12.
What is the InChIKey of 5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is XMYHGEVHDXUZEI-QXUDOOCXSA-N. The full InChI is InChI=1S/C33H30N2O5/c1-4-9-24-16-22(20-34-35-33(36)31-19-26-18-27(38-5-2)14-15-29(26)40-31)17-30(37-3)32(24)39-21-25-12-8-11-23-10-6-7-13-28(23)25/h4,6-8,10-20H,1,5,9,21H2,2-3H3,(H,35,36)/b34-20+.
What are the key properties of 5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126194455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).