3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide

C38H49Cl3N2O4 — CID 54288614

IUPAC3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide
SMILESCCCCCCCCCCCCCCCc1cccc(OC(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)c1
InChIInChI=1S/C38H49Cl3N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-27-19-17-20-29(23-27)47-36(4-2)38(46)42-33-26-35(44)34(25-32(33)41)43-37(45)28-21-22-30(39)31(40)24-28/h17,19-26,36,44H,3-16,18H2,1-2H3,(H,42,46)(H,43,45)
InChIKeyRVXSCLVYIKZVCH-UHFFFAOYSA-N
MW704.18 g/mol
LogP12.03
Rot. Bonds21

About 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide

3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide (PubChem CID 54288614) has the molecular formula C38H49Cl3N2O4 and a molecular weight of 704.18 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide
PubChem CID54288614
Molecular FormulaC38H49Cl3N2O4
Molecular Weight704.18 g/mol
Exact Mass702.28
IUPAC Name3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide
SMILESCCCCCCCCCCCCCCCc1cccc(OC(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)c1
InChIInChI=1S/C38H49Cl3N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-27-19-17-20-29(23-27)47-36(4-2)38(46)42-33-26-35(44)34(25-32(33)41)43-37(45)28-21-22-30(39)31(40)24-28/h17,19-26,36,44H,3-16,18H2,1-2H3,(H,42,46)(H,43,45)
InChIKeyRVXSCLVYIKZVCH-UHFFFAOYSA-N
XLogP12.03
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.18
LogP ≤ 512.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide
CID 22955775
N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide
CID 14122422
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
CID 59940425
N-[4-[(3-bromo-2-methylpropanoyl)amino]-5-chloro-2-hydroxyphenyl]-3,4-dichlorobenzamide
CID 21343973
N-[4-[2-(2,5-dihydroxyphenyl)ethyl]phenyl]-2-(3-pentadecylphenoxy)butanamide
CID 91746052
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(3-nonylphenoxy)propanamide
CID 101298681
(2R)-2-(2-chlorophenoxy)-N-(2,4,5-trichlorophenyl)butanamide
CID 28573433
(2S)-2-(2-chlorophenoxy)-N-(2,4,5-trichlorophenyl)butanamide
CID 28573436
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide
CID 20665617
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide
CID 59940438
N-(2,5-dichlorophenyl)-2-phenoxybutanamide
CID 2886435
N-(2,5-dichlorophenyl)-2-(3-methylphenoxy)butanamide
CID 4928572

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide (CID 54288614) is 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide is CCCCCCCCCCCCCCCc1cccc(OC(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide?
The InChIKey is RVXSCLVYIKZVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49Cl3N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-27-19-17-20-29(23-27)47-36(4-2)38(46)42-33-26-35(44)34(25-32(33)41)43-37(45)28-21-22-30(39)31(40)24-28/h17,19-26,36,44H,3-16,18H2,1-2H3,(H,42,46)(H,43,45).
What are the key properties of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide?
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide has a molecular weight of 704.18 g/mol, XLogP of 12.03, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide is sourced from PubChem (CID 54288614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).