[4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone

C42H53Cl4N7O4 — CID 126614704

IUPAC[4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone
SMILESCCCCCCCCN/C=C(\N)c1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(C(=O)c3ccc(/C(=C/NCCCCCCCC)NN)cc3O)[nH]c(Cl)c2Cl)c(O)c1
InChIInChI=1S/C42H53Cl4N7O4/c1-3-5-7-9-11-13-19-49-24-31(47)26-15-17-28(34(54)21-26)39(56)33-23-30(43)42(46)53(33)38-36(44)41(45)51-37(38)40(57)29-18-16-27(22-35(29)55)32(52-48)25-50-20-14-12-10-8-6-4-2/h15-18,21-25,49-52,54-55H,3-14,19-20,47-48H2,1-2H3/b31-24-,32-25-
InChIKeyRDNYTSJVCRPIGX-HOELXUHLSA-N
MW861.74 g/mol
LogP10.21
Rot. Bonds24

About [4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone

[4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone (PubChem CID 126614704) has the molecular formula C42H53Cl4N7O4 and a molecular weight of 861.74 g/mol. Its IUPAC name is [4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone
PubChem CID126614704
Molecular FormulaC42H53Cl4N7O4
Molecular Weight861.74 g/mol
Exact Mass859.29
IUPAC Name[4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone
SMILESCCCCCCCCN/C=C(\N)c1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(C(=O)c3ccc(/C(=C/NCCCCCCCC)NN)cc3O)[nH]c(Cl)c2Cl)c(O)c1
InChIInChI=1S/C42H53Cl4N7O4/c1-3-5-7-9-11-13-19-49-24-31(47)26-15-17-28(34(54)21-26)39(56)33-23-30(43)42(46)53(33)38-36(44)41(45)51-37(38)40(57)29-18-16-27(22-35(29)55)32(52-48)25-50-20-14-12-10-8-6-4-2/h15-18,21-25,49-52,54-55H,3-14,19-20,47-48H2,1-2H3/b31-24-,32-25-
InChIKeyRDNYTSJVCRPIGX-HOELXUHLSA-N
XLogP10.21
TPSA183.45 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.74
LogP ≤ 510.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone with MolForge

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Related Compounds

(5-chloro-2-hydroxy-4-methoxyphenyl)-[4,5-dichloro-1-[4,5-dichloro-2-(5-chloro-2-hydroxy-4-methoxybenzoyl)-1H-pyrrol-3-yl]pyrrol-2-yl]methanone
CID 46863047
[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)phenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[5-chloro-2-hydroxy-4-(1H-triazol-4-yl)benzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone
CID 136999836
4-amino-3,5-dichloro-N-octylbenzamide
CID 82832749
4-chloro-3-(hexylamino)benzamide
CID 43679410
4-amino-3,5-dichloro-N-pentylbenzamide
CID 82786165
4-chloro-3-(pentylamino)benzamide
CID 43679378
N-hexyl-3-hydroxy-4-iodobenzamide
CID 104627562
4-amino-N-dodecyl-3-hydroxybenzamide
CID 22411110
3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
2-(4-amino-3,5-dichlorophenyl)-3-hydroxy-N-octyl-4-oxo-1H-quinoline-6-carboxamide
CID 52912386
2,4-dichloro-N-nonylbenzamide
CID 3596264
1-[4-(2,4-dichlorobenzoyl)phenyl]nonan-1-one
CID 158169372

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone?
The IUPAC name of [4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone (CID 126614704) is [4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone.
What is the SMILES notation for [4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone?
The canonical SMILES for [4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone is CCCCCCCCN/C=C(\N)c1ccc(C(=O)c2cc(Cl)c(Cl)n2-c2c(C(=O)c3ccc(/C(=C/NCCCCCCCC)NN)cc3O)[nH]c(Cl)c2Cl)c(O)c1.
What is the InChIKey of [4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone?
The InChIKey is RDNYTSJVCRPIGX-HOELXUHLSA-N. The full InChI is InChI=1S/C42H53Cl4N7O4/c1-3-5-7-9-11-13-19-49-24-31(47)26-15-17-28(34(54)21-26)39(56)33-23-30(43)42(46)53(33)38-36(44)41(45)51-37(38)40(57)29-18-16-27(22-35(29)55)32(52-48)25-50-20-14-12-10-8-6-4-2/h15-18,21-25,49-52,54-55H,3-14,19-20,47-48H2,1-2H3/b31-24-,32-25-.
What are the key properties of [4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone?
[4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone has a molecular weight of 861.74 g/mol, XLogP of 10.21, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1-amino-2-(octylamino)ethenyl]-2-hydroxyphenyl]-[4,5-dichloro-1-[4,5-dichloro-2-[4-[(Z)-1-hydrazinyl-2-(octylamino)ethenyl]-2-hydroxybenzoyl]-1H-pyrrol-3-yl]pyrrol-2-yl]methanone is sourced from PubChem (CID 126614704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).