6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide

C36H28Cl2N4O6 — CID 15467298

IUPAC6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide
SMILES[H]/N=c1\oc2ccc(Cl)cc2cc1C(=O)Nc1ccccc1OCCCCOc1ccccc1NC(=O)c1cc2cc(Cl)ccc2o/c1=N\[H]
InChIInChI=1S/C36H28Cl2N4O6/c37-23-11-13-29-21(17-23)19-25(33(39)47-29)35(43)41-27-7-1-3-9-31(27)45-15-5-6-16-46-32-10-4-2-8-28(32)42-36(44)26-20-22-18-24(38)12-14-30(22)48-34(26)40/h1-4,7-14,17-20,39-40H,5-6,15-16H2,(H,41,43)(H,42,44)/b39-33-,40-34-
InChIKeyNSHAIVJAJPCVCV-LYDIVBJWSA-N
MW683.55 g/mol
LogP8.19
Rot. Bonds11

About 6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide

6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide (PubChem CID 15467298) has the molecular formula C36H28Cl2N4O6 and a molecular weight of 683.55 g/mol. Its IUPAC name is 6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide
PubChem CID15467298
Molecular FormulaC36H28Cl2N4O6
Molecular Weight683.55 g/mol
Exact Mass682.14
IUPAC Name6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide
SMILES[H]/N=c1\oc2ccc(Cl)cc2cc1C(=O)Nc1ccccc1OCCCCOc1ccccc1NC(=O)c1cc2cc(Cl)ccc2o/c1=N\[H]
InChIInChI=1S/C36H28Cl2N4O6/c37-23-11-13-29-21(17-23)19-25(33(39)47-29)35(43)41-27-7-1-3-9-31(27)45-15-5-6-16-46-32-10-4-2-8-28(32)42-36(44)26-20-22-18-24(38)12-14-30(22)48-34(26)40/h1-4,7-14,17-20,39-40H,5-6,15-16H2,(H,41,43)(H,42,44)/b39-33-,40-34-
InChIKeyNSHAIVJAJPCVCV-LYDIVBJWSA-N
XLogP8.19
TPSA150.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.55
LogP ≤ 58.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-imino-N-(2-methoxyphenyl)chromene-3-carboxamide
CID 19573962
6-chloro-N-(2,3-dichlorophenyl)-2-iminochromene-3-carboxamide
CID 17373604
N-(2-butoxyphenyl)-5-chloro-1-benzofuran-2-carboxamide
CID 19240940
6-chloro-N-(3,5-dichlorophenyl)-2-iminochromene-3-carboxamide
CID 17373603
6-bromo-N-(5-chloro-2-methoxyphenyl)-2-iminochromene-3-carboxamide
CID 17374434
N-(4-acetylphenyl)-6-chloro-2-iminochromene-3-carboxamide
CID 19574019
7-hydroxy-2-imino-N-(2-methoxyphenyl)chromene-3-carboxamide
CID 135531975
6-chloro-2-imino-N-(4-sulfamoylphenyl)chromene-3-carboxamide
CID 19289000
6-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-iminochromene-3-carboxamide
CID 17374392
8-ethoxy-2-imino-N-(2-methoxyphenyl)chromene-3-carboxamide
CID 19573961
ethyl 2-[(6-chloro-2-iminochromene-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17281895
6-chloro-N-naphthalen-1-yl-2-oxochromene-3-carboxamide
CID 792586

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide (CID 15467298) is 6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide is [H]/N=c1\oc2ccc(Cl)cc2cc1C(=O)Nc1ccccc1OCCCCOc1ccccc1NC(=O)c1cc2cc(Cl)ccc2o/c1=N\[H].
What is the InChIKey of 6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide?
The InChIKey is NSHAIVJAJPCVCV-LYDIVBJWSA-N. The full InChI is InChI=1S/C36H28Cl2N4O6/c37-23-11-13-29-21(17-23)19-25(33(39)47-29)35(43)41-27-7-1-3-9-31(27)45-15-5-6-16-46-32-10-4-2-8-28(32)42-36(44)26-20-22-18-24(38)12-14-30(22)48-34(26)40/h1-4,7-14,17-20,39-40H,5-6,15-16H2,(H,41,43)(H,42,44)/b39-33-,40-34-.
What are the key properties of 6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide?
6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide has a molecular weight of 683.55 g/mol, XLogP of 8.19, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[4-[2-[(6-chloro-2-iminochromene-3-carbonyl)amino]phenoxy]butoxy]phenyl]-2-iminochromene-3-carboxamide is sourced from PubChem (CID 15467298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).