N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

C22H21BrN2O5 — CID 126191324

IUPACN-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESC=CCOc1c(Br)cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc1OC
InChIInChI=1S/C22H21BrN2O5/c1-4-8-29-21-17(23)9-14(10-19(21)27-3)13-24-25-22(26)20-12-15-11-16(28-5-2)6-7-18(15)30-20/h4,6-7,9-13H,1,5,8H2,2-3H3,(H,25,26)/b24-13+
InChIKeyREVVXUVXOVYUOV-ZMOGYAJESA-N
MW473.32 g/mol
LogP4.93
Rot. Bonds9

About N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126191324) has the molecular formula C22H21BrN2O5 and a molecular weight of 473.32 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
PubChem CID126191324
Molecular FormulaC22H21BrN2O5
Molecular Weight473.32 g/mol
Exact Mass472.06
IUPAC NameN-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESC=CCOc1c(Br)cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc1OC
InChIInChI=1S/C22H21BrN2O5/c1-4-8-29-21-17(23)9-14(10-19(21)27-3)13-24-25-22(26)20-12-15-11-16(28-5-2)6-7-18(15)30-20/h4,6-7,9-13H,1,5,8H2,2-3H3,(H,25,26)/b24-13+
InChIKeyREVVXUVXOVYUOV-ZMOGYAJESA-N
XLogP4.93
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.93
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)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126197322
N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193167
N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193862
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192569
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194447
methyl 2-[2-bromo-6-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126191355
N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193133
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191404
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148844
5-ethoxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126192788
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192822
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 21169840

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126191324) is N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is C=CCOc1c(Br)cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc1OC.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The InChIKey is REVVXUVXOVYUOV-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H21BrN2O5/c1-4-8-29-21-17(23)9-14(10-19(21)27-3)13-24-25-22(26)20-12-15-11-16(28-5-2)6-7-18(15)30-20/h4,6-7,9-13H,1,5,8H2,2-3H3,(H,25,26)/b24-13+.
What are the key properties of N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 473.32 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126191324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).