ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate

C33H37NO10 — CID 15106525

IUPACethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
SMILESCCOC(=O)COC(=O)COc1ccc(OCC(=O)OCC)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C33H37NO10/c1-3-39-30(35)21-42-27-17-18-29(43-22-32(37)44-23-31(36)40-4-2)28(20-27)34-33(38)25-13-15-26(16-14-25)41-19-9-8-12-24-10-6-5-7-11-24/h5-7,10-11,13-18,20H,3-4,8-9,12,19,21-23H2,1-2H3,(H,34,38)
InChIKeyZFGNOIZLKTVPMK-UHFFFAOYSA-N
MW607.66 g/mol
LogP4.77
Rot. Bonds18

About ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate

ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate (PubChem CID 15106525) has the molecular formula C33H37NO10 and a molecular weight of 607.66 g/mol. Its IUPAC name is ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
PubChem CID15106525
Molecular FormulaC33H37NO10
Molecular Weight607.66 g/mol
Exact Mass607.24
IUPAC Nameethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
SMILESCCOC(=O)COC(=O)COc1ccc(OCC(=O)OCC)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C33H37NO10/c1-3-39-30(35)21-42-27-17-18-29(43-22-32(37)44-23-31(36)40-4-2)28(20-27)34-33(38)25-13-15-26(16-14-25)41-19-9-8-12-24-10-6-5-7-11-24/h5-7,10-11,13-18,20H,3-4,8-9,12,19,21-23H2,1-2H3,(H,34,38)
InChIKeyZFGNOIZLKTVPMK-UHFFFAOYSA-N
XLogP4.77
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-amino-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate;hydrochloride
CID 19882680
ethyl 2-[4-acetamido-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate
CID 15106500
2-[4-ethyl-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid
CID 15106504
ethyl 2-[3-[4-chloro-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]propylsulfanyl]acetate
CID 15106478
3-[4-(carboxymethoxy)-3-[[4-(4-phenylbutoxy)benzoyl]amino]anilino]-3-oxopropanoic acid
CID 15106511
4-ethoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131440
N-(2-hydroxy-5-propylphenyl)-4-(4-phenylbutoxy)benzamide
CID 15106554
2-ethoxyethyl 2-[4-[(4-butylphenyl)carbamoyl]phenoxy]acetate
CID 7698438
4-(2-phenylethoxy)-N-[2-[[4-(2-phenylethoxy)benzoyl]amino]phenyl]benzamide
CID 4957348
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
N-(2-ethoxyphenyl)-4-heptoxybenzamide
CID 4950665
N-(2,5-diethoxyphenyl)-4-phenoxybutanamide
CID 31526572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate (CID 15106525) is ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate is CCOC(=O)COC(=O)COc1ccc(OCC(=O)OCC)cc1NC(=O)c1ccc(OCCCCc2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate?
The InChIKey is ZFGNOIZLKTVPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO10/c1-3-39-30(35)21-42-27-17-18-29(43-22-32(37)44-23-31(36)40-4-2)28(20-27)34-33(38)25-13-15-26(16-14-25)41-19-9-8-12-24-10-6-5-7-11-24/h5-7,10-11,13-18,20H,3-4,8-9,12,19,21-23H2,1-2H3,(H,34,38).
What are the key properties of ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate?
ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate has a molecular weight of 607.66 g/mol, XLogP of 4.77, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(2-ethoxy-2-oxoethoxy)-2-oxoethoxy]-3-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetate is sourced from PubChem (CID 15106525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).