N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

C27H24Cl2N2O5 — CID 126194120

IUPACN-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(OCC)c3)cc2c1
InChIInChI=1S/C27H24Cl2N2O5/c1-3-33-21-8-10-23-19(12-21)13-26(36-23)27(32)31-30-15-17-5-9-24(25(11-17)34-4-2)35-16-18-6-7-20(28)14-22(18)29/h5-15H,3-4,16H2,1-2H3,(H,31,32)/b30-15+
InChIKeyVJEUCTDUDREGQR-FJEPWZHXSA-N
MW527.40 g/mol
LogP6.88
Rot. Bonds10

About N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126194120) has the molecular formula C27H24Cl2N2O5 and a molecular weight of 527.40 g/mol. Its IUPAC name is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
PubChem CID126194120
Molecular FormulaC27H24Cl2N2O5
Molecular Weight527.40 g/mol
Exact Mass526.11
IUPAC NameN-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(OCC)c3)cc2c1
InChIInChI=1S/C27H24Cl2N2O5/c1-3-33-21-8-10-23-19(12-21)13-26(36-23)27(32)31-30-15-17-5-9-24(25(11-17)34-4-2)35-16-18-6-7-20(28)14-22(18)29/h5-15H,3-4,16H2,1-2H3,(H,31,32)/b30-15+
InChIKeyVJEUCTDUDREGQR-FJEPWZHXSA-N
XLogP6.88
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.40
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126030040
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126341657
5-ethoxy-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193609
5-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193686
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 124541267
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131398
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192822
N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193371
5-chloro-N-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 1282391
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 96867311
N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315371
5-ethoxy-N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126192931

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126194120) is N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(OCC)c3)cc2c1.
What is the InChIKey of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The InChIKey is VJEUCTDUDREGQR-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H24Cl2N2O5/c1-3-33-21-8-10-23-19(12-21)13-26(36-23)27(32)31-30-15-17-5-9-24(25(11-17)34-4-2)35-16-18-6-7-20(28)14-22(18)29/h5-15H,3-4,16H2,1-2H3,(H,31,32)/b30-15+.
What are the key properties of N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 527.40 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126194120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).