ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate

C30H34ClNO5S — CID 15106478

IUPACethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate
SMILESCCOC(=O)CSCCCOc1ccc(Cl)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C30H34ClNO5S/c1-2-35-29(33)22-38-20-8-19-37-28-17-14-25(31)21-27(28)32-30(34)24-12-15-26(16-13-24)36-18-7-6-11-23-9-4-3-5-10-23/h3-5,9-10,12-17,21H,2,6-8,11,18-20,22H2,1H3,(H,32,34)
InChIKeyFXUPFLZTISOHGV-UHFFFAOYSA-N
MW556.12 g/mol
LogP7.06
Rot. Bonds16

About ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate

ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate (PubChem CID 15106478) has the molecular formula C30H34ClNO5S and a molecular weight of 556.12 g/mol. Its IUPAC name is ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate
PubChem CID15106478
Molecular FormulaC30H34ClNO5S
Molecular Weight556.12 g/mol
Exact Mass555.18
IUPAC Nameethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate
SMILESCCOC(=O)CSCCCOc1ccc(Cl)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C30H34ClNO5S/c1-2-35-29(33)22-38-20-8-19-37-28-17-14-25(31)21-27(28)32-30(34)24-12-15-26(16-13-24)36-18-7-6-11-23-9-4-3-5-10-23/h3-5,9-10,12-17,21H,2,6-8,11,18-20,22H2,1H3,(H,32,34)
InChIKeyFXUPFLZTISOHGV-UHFFFAOYSA-N
XLogP7.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.12
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
CID 15106500
ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
CID 15106525
ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride
CID 19882680
2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid
CID 15106504
4-ethoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131440
3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid
CID 15106511
N-[5-chloro-2-(2-methoxyethoxy)phenyl]-4-phenylbutanamide
CID 164852021
N-(2-hydroxy-5-propylphenyl)-4-(4-phenylbutoxy)benzamide
CID 15106554
N-(5-chloro-2-methylphenyl)-4-(2-ethoxyethoxy)benzamide
CID 17112665
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
4-(2-phenylethoxy)-N-[2-[[4-(2-phenylethoxy)benzoyl]amino]phenyl]benzamide
CID 4957348
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate?
The IUPAC name of ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate (CID 15106478) is ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate is CCOC(=O)CSCCCOc1ccc(Cl)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate?
The InChIKey is FXUPFLZTISOHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClNO5S/c1-2-35-29(33)22-38-20-8-19-37-28-17-14-25(31)21-27(28)32-30(34)24-12-15-26(16-13-24)36-18-7-6-11-23-9-4-3-5-10-23/h3-5,9-10,12-17,21H,2,6-8,11,18-20,22H2,1H3,(H,32,34).
What are the key properties of ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate?
ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate has a molecular weight of 556.12 g/mol, XLogP of 7.06, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate is sourced from PubChem (CID 15106478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).