3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide

C27H26Cl4N2O3 — CID 44535330

IUPAC3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide
SMILESO=C(CCCCCNC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)NCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H26Cl4N2O3/c28-21-8-5-17(14-23(21)30)11-13-32-26(35)4-2-1-3-12-33-27(36)19-7-10-25(34)20(15-19)18-6-9-22(29)24(31)16-18/h5-10,14-16,34H,1-4,11-13H2,(H,32,35)(H,33,36)
InChIKeyJCBVICHHVLEBJK-UHFFFAOYSA-N
MW568.33 g/mol
LogP7.32
Rot. Bonds11

About 3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide

3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide (PubChem CID 44535330) has the molecular formula C27H26Cl4N2O3 and a molecular weight of 568.33 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide
PubChem CID44535330
Molecular FormulaC27H26Cl4N2O3
Molecular Weight568.33 g/mol
Exact Mass566.07
IUPAC Name3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide
SMILESO=C(CCCCCNC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)NCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H26Cl4N2O3/c28-21-8-5-17(14-23(21)30)11-13-32-26(35)4-2-1-3-12-33-27(36)19-7-10-25(34)20(15-19)18-6-9-22(29)24(31)16-18/h5-10,14-16,34H,1-4,11-13H2,(H,32,35)(H,33,36)
InChIKeyJCBVICHHVLEBJK-UHFFFAOYSA-N
XLogP7.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.33
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide (CID 44535330) is 3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide is O=C(CCCCCNC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)NCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide?
The InChIKey is JCBVICHHVLEBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl4N2O3/c28-21-8-5-17(14-23(21)30)11-13-32-26(35)4-2-1-3-12-33-27(36)19-7-10-25(34)20(15-19)18-6-9-22(29)24(31)16-18/h5-10,14-16,34H,1-4,11-13H2,(H,32,35)(H,33,36).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide?
3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide has a molecular weight of 568.33 g/mol, XLogP of 7.32, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[6-[2-(3,4-dichlorophenyl)ethylamino]-6-oxohexyl]-4-hydroxybenzamide is sourced from PubChem (CID 44535330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).