2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide

C24H22ClNO5 — CID 23043610

IUPAC2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide
SMILESCc1cc(O)c(C(=O)C(=O)Nc2ccc(CCc3ccc(O)c(O)c3)cc2)c(C)c1Cl
InChIInChI=1S/C24H22ClNO5/c1-13-11-20(29)21(14(2)22(13)25)23(30)24(31)26-17-8-5-15(6-9-17)3-4-16-7-10-18(27)19(28)12-16/h5-12,27-29H,3-4H2,1-2H3,(H,26,31)
InChIKeyLPPWFQQQRFVYAE-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.68
Rot. Bonds6

About 2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide

2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide (PubChem CID 23043610) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is 2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide
PubChem CID23043610
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Name2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide
SMILESCc1cc(O)c(C(=O)C(=O)Nc2ccc(CCc3ccc(O)c(O)c3)cc2)c(C)c1Cl
InChIInChI=1S/C24H22ClNO5/c1-13-11-20(29)21(14(2)22(13)25)23(30)24(31)26-17-8-5-15(6-9-17)3-4-16-7-10-18(27)19(28)12-16/h5-12,27-29H,3-4H2,1-2H3,(H,26,31)
InChIKeyLPPWFQQQRFVYAE-UHFFFAOYSA-N
XLogP4.68
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide?
The IUPAC name of 2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide (CID 23043610) is 2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide.
What is the SMILES notation for 2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide?
The canonical SMILES for 2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide is Cc1cc(O)c(C(=O)C(=O)Nc2ccc(CCc3ccc(O)c(O)c3)cc2)c(C)c1Cl.
What is the InChIKey of 2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide?
The InChIKey is LPPWFQQQRFVYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-13-11-20(29)21(14(2)22(13)25)23(30)24(31)26-17-8-5-15(6-9-17)3-4-16-7-10-18(27)19(28)12-16/h5-12,27-29H,3-4H2,1-2H3,(H,26,31).
What are the key properties of 2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide?
2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide has a molecular weight of 439.90 g/mol, XLogP of 4.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-N-[4-[2-(3,4-dihydroxyphenyl)ethyl]phenyl]-2-oxoacetamide is sourced from PubChem (CID 23043610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).