N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide

C29H27N5O6 — CID 5465238

IUPACN'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide
SMILESCCOc1ccc(/N=N/c2ccc3oc(=O)c(/C(C)=N/NC(=O)CC(=O)Nc4cccc(OC)c4)cc3c2)cc1
InChIInChI=1S/C29H27N5O6/c1-4-39-23-11-8-20(9-12-23)32-33-22-10-13-26-19(14-22)15-25(29(37)40-26)18(2)31-34-28(36)17-27(35)30-21-6-5-7-24(16-21)38-3/h5-16H,4,17H2,1-3H3,(H,30,35)(H,34,36)/b31-18+,33-32+
InChIKeyZKILCDDOIQBBKU-SOWNPJSHSA-N
MW541.56 g/mol
LogP5.48
Rot. Bonds10

About N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide

N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide (PubChem CID 5465238) has the molecular formula C29H27N5O6 and a molecular weight of 541.56 g/mol. Its IUPAC name is N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide
PubChem CID5465238
Molecular FormulaC29H27N5O6
Molecular Weight541.56 g/mol
Exact Mass541.20
IUPAC NameN'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide
SMILESCCOc1ccc(/N=N/c2ccc3oc(=O)c(/C(C)=N/NC(=O)CC(=O)Nc4cccc(OC)c4)cc3c2)cc1
InChIInChI=1S/C29H27N5O6/c1-4-39-23-11-8-20(9-12-23)32-33-22-10-13-26-19(14-22)15-25(29(37)40-26)18(2)31-34-28(36)17-27(35)30-21-6-5-7-24(16-21)38-3/h5-16H,4,17H2,1-3H3,(H,30,35)(H,34,36)/b31-18+,33-32+
InChIKeyZKILCDDOIQBBKU-SOWNPJSHSA-N
XLogP5.48
TPSA143.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxyphenyl)-5-methoxy-1-benzofuran-2-carboxamide
CID 126194395
[2-(3-methoxyanilino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785630
2-(3-ethoxyphenoxy)-N-(3-methoxyphenyl)acetamide
CID 112977809
7-ethoxy-2-oxo-N-(4-phenyldiazenylphenyl)chromene-3-carboxamide
CID 5262935
N-(3-ethoxyphenyl)-3-oxobutanamide
CID 3532534
ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
[2-(4-ethoxyanilino)-2-oxoethyl]-ethyl-[2-(3-methoxyanilino)-2-oxoethyl]azanium
CID 9026269
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456
2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 56760922
6-methoxy-N-naphthalen-2-yl-2-oxochromene-3-carboxamide
CID 16645470
N-(3-methoxyphenyl)-N'-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4317093
2-[(4-ethoxyphenyl)methylsulfonylamino]-N-(3-methoxyphenyl)acetamide
CID 22300310

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide?
The IUPAC name of N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide (CID 5465238) is N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide.
What is the SMILES notation for N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide?
The canonical SMILES for N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide is CCOc1ccc(/N=N/c2ccc3oc(=O)c(/C(C)=N/NC(=O)CC(=O)Nc4cccc(OC)c4)cc3c2)cc1.
What is the InChIKey of N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide?
The InChIKey is ZKILCDDOIQBBKU-SOWNPJSHSA-N. The full InChI is InChI=1S/C29H27N5O6/c1-4-39-23-11-8-20(9-12-23)32-33-22-10-13-26-19(14-22)15-25(29(37)40-26)18(2)31-34-28(36)17-27(35)30-21-6-5-7-24(16-21)38-3/h5-16H,4,17H2,1-3H3,(H,30,35)(H,34,36)/b31-18+,33-32+.
What are the key properties of N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide?
N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide has a molecular weight of 541.56 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1-[6-[(4-ethoxyphenyl)diazenyl]-2-oxochromen-3-yl]ethylideneamino]-N-(3-methoxyphenyl)propanediamide is sourced from PubChem (CID 5465238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).