3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide

C37H43Cl3N2O5 — CID 59940438

IUPAC3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide
SMILESCCCCCCCCC(C)COc1ccc(C(=O)C2CCCC2C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C37H43Cl3N2O5/c1-3-4-5-6-7-8-10-23(2)22-47-26-16-13-24(14-17-26)35(44)27-11-9-12-28(27)37(46)41-32-21-34(43)33(20-31(32)40)42-36(45)25-15-18-29(38)30(39)19-25/h13-21,23,27-28,43H,3-12,22H2,1-2H3,(H,41,46)(H,42,45)
InChIKeyHTIWSEWAHPANTE-UHFFFAOYSA-N
MW702.12 g/mol
LogP10.61
Rot. Bonds16

About 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide

3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide (PubChem CID 59940438) has the molecular formula C37H43Cl3N2O5 and a molecular weight of 702.12 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide
PubChem CID59940438
Molecular FormulaC37H43Cl3N2O5
Molecular Weight702.12 g/mol
Exact Mass700.22
IUPAC Name3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide
SMILESCCCCCCCCC(C)COc1ccc(C(=O)C2CCCC2C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C37H43Cl3N2O5/c1-3-4-5-6-7-8-10-23(2)22-47-26-16-13-24(14-17-26)35(44)27-11-9-12-28(27)37(46)41-32-21-34(43)33(20-31(32)40)42-36(45)25-15-18-29(38)30(39)19-25/h13-21,23,27-28,43H,3-12,22H2,1-2H3,(H,41,46)(H,42,45)
InChIKeyHTIWSEWAHPANTE-UHFFFAOYSA-N
XLogP10.61
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.12
LogP ≤ 510.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
CID 59940425
4-butoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4936163
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide
CID 54288614
N-[4-[(3-bromo-2-methylpropanoyl)amino]-5-chloro-2-hydroxyphenyl]-3,4-dichlorobenzamide
CID 21343973
4-butoxy-3-(cyclobutanecarbonylamino)-N-(3,4-dichlorophenyl)benzamide
CID 118877989
N-[4-[2-(4-aminophenoxy)tetradecanoylamino]-5-chloro-2-hydroxyphenyl]benzamide
CID 14122422
N-(3,4-dichlorophenyl)-4-hexoxybenzamide
CID 4933556
3-bromo-4-hexoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4959487
3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
1-(3,4-dichlorophenyl)-2-octan-2-yloxyethanone
CID 43800020
4-(oxolan-2-ylmethoxy)-N-(2,4,5-trichlorophenyl)benzamide
CID 17222277
N-(2,4-dichlorophenyl)-4-(2-methylpropoxy)benzamide
CID 774907

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide (CID 59940438) is 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide is CCCCCCCCC(C)COc1ccc(C(=O)C2CCCC2C(=O)Nc2cc(O)c(NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)cc1.
What is the InChIKey of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide?
The InChIKey is HTIWSEWAHPANTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43Cl3N2O5/c1-3-4-5-6-7-8-10-23(2)22-47-26-16-13-24(14-17-26)35(44)27-11-9-12-28(27)37(46)41-32-21-34(43)33(20-31(32)40)42-36(45)25-15-18-29(38)30(39)19-25/h13-21,23,27-28,43H,3-12,22H2,1-2H3,(H,41,46)(H,42,45).
What are the key properties of 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide?
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide has a molecular weight of 702.12 g/mol, XLogP of 10.61, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-chloro-2-hydroxy-4-[[2-[4-(2-methyldecoxy)benzoyl]cyclopentanecarbonyl]amino]phenyl]benzamide is sourced from PubChem (CID 59940438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).