[2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate

C40H45Cl4NO9 — CID 89145135

IUPAC[2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate
SMILESCc1c(OC(=O)C(C)(C)C)c(Cl)cc2c1Oc1c(cc(CCC(=O)NCCCCCCO)c(OC(=O)C(C)(C)C)c1Cl)C2(OC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C40H45Cl4NO9/c1-22-32-26(20-29(43)33(22)53-36(49)38(2,3)4)40(51-21-47,24-13-14-27(41)28(42)19-24)25-18-23(12-15-30(48)45-16-10-8-9-11-17-46)34(31(44)35(25)52-32)54-37(50)39(5,6)7/h13-14,18-21,46H,8-12,15-17H2,1-7H3,(H,45,48)
InChIKeyZCXPKEJXNJCHTK-UHFFFAOYSA-N
MW825.61 g/mol
LogP9.68
Rot. Bonds14

About [2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate

[2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate (PubChem CID 89145135) has the molecular formula C40H45Cl4NO9 and a molecular weight of 825.61 g/mol. Its IUPAC name is [2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate
PubChem CID89145135
Molecular FormulaC40H45Cl4NO9
Molecular Weight825.61 g/mol
Exact Mass823.18
IUPAC Name[2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate
SMILESCc1c(OC(=O)C(C)(C)C)c(Cl)cc2c1Oc1c(cc(CCC(=O)NCCCCCCO)c(OC(=O)C(C)(C)C)c1Cl)C2(OC=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C40H45Cl4NO9/c1-22-32-26(20-29(43)33(22)53-36(49)38(2,3)4)40(51-21-47,24-13-14-27(41)28(42)19-24)25-18-23(12-15-30(48)45-16-10-8-9-11-17-46)34(31(44)35(25)52-32)54-37(50)39(5,6)7/h13-14,18-21,46H,8-12,15-17H2,1-7H3,(H,45,48)
InChIKeyZCXPKEJXNJCHTK-UHFFFAOYSA-N
XLogP9.68
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.61
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(3-tert-butyl-2-hydroxyphenyl)-N-(4-hydroxybutyl)propanamide
CID 21199692
[2',4,4',5',7,7'-hexachloro-6-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 117064755
3-(3,5-ditert-butyl-2-hydroxyphenyl)-N-(6-hydroxyhexyl)propanamide
CID 21199515
N-(4-acetamidobutyl)-3-(3,4-dichlorophenyl)propanamide
CID 110356787
N-(4-hydroxybutyl)-3-(3-methylphenyl)propanamide
CID 106843245
N-(4-hydroxybutyl)-3-(2-methoxyphenyl)propanamide
CID 106843312
N-(6-hydroxyhexyl)-4-(3-methylphenoxy)butanamide
CID 103919173
4-chloro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 103919086
3,5-dichloro-N-(5-hydroxypentyl)-4-methoxybenzamide
CID 107318553
3-(7'-bromo-4,4',5,6,7-pentachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl)-N-(6-methoxyhexyl)propanamide
CID 59205791
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(6-hydroxyhexyl)propanamide
CID 21199521
N-(6-hydroxyhexyl)-3-pyridin-4-ylpropanamide
CID 113351816

Frequently Asked Questions

What is the IUPAC name of [2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate (CID 89145135) is [2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate is Cc1c(OC(=O)C(C)(C)C)c(Cl)cc2c1Oc1c(cc(CCC(=O)NCCCCCCO)c(OC(=O)C(C)(C)C)c1Cl)C2(OC=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate?
The InChIKey is ZCXPKEJXNJCHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45Cl4NO9/c1-22-32-26(20-29(43)33(22)53-36(49)38(2,3)4)40(51-21-47,24-13-14-27(41)28(42)19-24)25-18-23(12-15-30(48)45-16-10-8-9-11-17-46)34(31(44)35(25)52-32)54-37(50)39(5,6)7/h13-14,18-21,46H,8-12,15-17H2,1-7H3,(H,45,48).
What are the key properties of [2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate?
[2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate has a molecular weight of 825.61 g/mol, XLogP of 9.68, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dichloro-9-(3,4-dichlorophenyl)-6-(2,2-dimethylpropanoyloxy)-9-formyloxy-7-[3-(6-hydroxyhexylamino)-3-oxopropyl]-4-methylxanthen-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 89145135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).