[4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate

C25H28ClNO5 — CID 154036763

IUPAC[4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate
SMILESCOc1cc(NC(=O)CCCc2ccc(OC(=O)C3CCCCC3)cc2)c(Cl)cc1C=O
InChIInChI=1S/C25H28ClNO5/c1-31-23-15-22(21(26)14-19(23)16-28)27-24(29)9-5-6-17-10-12-20(13-11-17)32-25(30)18-7-3-2-4-8-18/h10-16,18H,2-9H2,1H3,(H,27,29)
InChIKeyYXWDLQAQIMZJMY-UHFFFAOYSA-N
MW457.95 g/mol
LogP5.61
Rot. Bonds9

About [4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate

[4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate (PubChem CID 154036763) has the molecular formula C25H28ClNO5 and a molecular weight of 457.95 g/mol. Its IUPAC name is [4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate
PubChem CID154036763
Molecular FormulaC25H28ClNO5
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name[4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate
SMILESCOc1cc(NC(=O)CCCc2ccc(OC(=O)C3CCCCC3)cc2)c(Cl)cc1C=O
InChIInChI=1S/C25H28ClNO5/c1-31-23-15-22(21(26)14-19(23)16-28)27-24(29)9-5-6-17-10-12-20(13-11-17)32-25(30)18-7-3-2-4-8-18/h10-16,18H,2-9H2,1H3,(H,27,29)
InChIKeyYXWDLQAQIMZJMY-UHFFFAOYSA-N
XLogP5.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloro-4-formyl-5-methoxyphenyl)propanamide
CID 87134854
N-(2-chloro-4-formyl-5-methoxyphenyl)-5-(methylamino)pentanamide;2,2,2-trifluoroacetic acid
CID 129032574
N-(2-chlorophenyl)-4-(4-methoxyphenyl)butanamide
CID 48980503
tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate
CID 118981344
[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate
CID 130196623
5-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoyl-methylamino]-N-(2-chloro-4-formyl-5-methoxyphenyl)pentanamide
CID 129054897
[4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate
CID 82532826
N-(4-chloro-2,5-dimethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110344498
1-cyclopentyl-4-(4-methoxyphenyl)butan-1-one
CID 113390085
[2-(2,5-dimethoxyanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2391445
N-(4-chloro-2-methoxy-5-methylphenyl)-4-(4-propylphenoxy)butanamide
CID 19191445
N-[4-(2-chloro-4-methoxyanilino)-4-oxobutyl]cyclopropanecarboxamide
CID 86860358

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate (CID 154036763) is [4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate is COc1cc(NC(=O)CCCc2ccc(OC(=O)C3CCCCC3)cc2)c(Cl)cc1C=O.
What is the InChIKey of [4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate?
The InChIKey is YXWDLQAQIMZJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO5/c1-31-23-15-22(21(26)14-19(23)16-28)27-24(29)9-5-6-17-10-12-20(13-11-17)32-25(30)18-7-3-2-4-8-18/h10-16,18H,2-9H2,1H3,(H,27,29).
What are the key properties of [4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate?
[4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate has a molecular weight of 457.95 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 154036763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).