[4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate

C37H34N2O12 — CID 159261293

IUPAC[4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate
SMILESCOCC(=O)Oc1ccc(CC(=O)c2cc(NC(=O)c3ccc(OC(=O)COC)cc3)cc(C(=O)Nc3ccc(OC(=O)COC)cc3)c2)cc1
InChIInChI=1S/C37H34N2O12/c1-46-20-33(41)49-29-10-4-23(5-11-29)16-32(40)25-17-26(37(45)38-27-8-14-31(15-9-27)51-35(43)22-48-3)19-28(18-25)39-36(44)24-6-12-30(13-7-24)50-34(42)21-47-2/h4-15,17-19H,16,20-22H2,1-3H3,(H,38,45)(H,39,44)
InChIKeyXQZQDBGAXKZPMD-UHFFFAOYSA-N
MW698.68 g/mol
LogP4.27
Rot. Bonds16

About [4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate

[4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate (PubChem CID 159261293) has the molecular formula C37H34N2O12 and a molecular weight of 698.68 g/mol. Its IUPAC name is [4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate.

Molecular Properties

Compound Name[4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate
PubChem CID159261293
Molecular FormulaC37H34N2O12
Molecular Weight698.68 g/mol
Exact Mass698.21
IUPAC Name[4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate
SMILESCOCC(=O)Oc1ccc(CC(=O)c2cc(NC(=O)c3ccc(OC(=O)COC)cc3)cc(C(=O)Nc3ccc(OC(=O)COC)cc3)c2)cc1
InChIInChI=1S/C37H34N2O12/c1-46-20-33(41)49-29-10-4-23(5-11-29)16-32(40)25-17-26(37(45)38-27-8-14-31(15-9-27)51-35(43)22-48-3)19-28(18-25)39-36(44)24-6-12-30(13-7-24)50-34(42)21-47-2/h4-15,17-19H,16,20-22H2,1-3H3,(H,38,45)(H,39,44)
InChIKeyXQZQDBGAXKZPMD-UHFFFAOYSA-N
XLogP4.27
TPSA181.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.68
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]phenyl]-2-oxoethyl]phenyl] phenyl carbonate
CID 158988199
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(4-methoxyphenoxy)acetate
CID 19179597
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446
5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 4523280
4-[2-(4-acetamidophenyl)acetyl]-N-[4-(2-oxopropyl)phenyl]benzamide
CID 160995920
[4-(4-hydroxyphenyl)phenyl] 4-[[4-(2-methoxy-2-oxoethyl)benzoyl]amino]benzoate
CID 89329547
[4-[(4-methylphenyl)carbamoyl]phenyl] 3-(4-methoxyphenyl)propanoate
CID 19221101
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3,4-dimethylphenoxy)acetate
CID 1193357
[4-[[3,5-bis[(4-phenoxycarbonyloxybenzoyl)amino]benzoyl]amino]phenyl] phenyl carbonate
CID 118047331
4-(2-methoxyethoxy)-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 15943272
(4-propanoylphenyl) 2-(4-acetamidophenyl)acetate
CID 27844669
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(3-bromophenoxy)acetate
CID 1193360

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate?
The IUPAC name of [4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate (CID 159261293) is [4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate.
What is the SMILES notation for [4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate?
The canonical SMILES for [4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate is COCC(=O)Oc1ccc(CC(=O)c2cc(NC(=O)c3ccc(OC(=O)COC)cc3)cc(C(=O)Nc3ccc(OC(=O)COC)cc3)c2)cc1.
What is the InChIKey of [4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate?
The InChIKey is XQZQDBGAXKZPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O12/c1-46-20-33(41)49-29-10-4-23(5-11-29)16-32(40)25-17-26(37(45)38-27-8-14-31(15-9-27)51-35(43)22-48-3)19-28(18-25)39-36(44)24-6-12-30(13-7-24)50-34(42)21-47-2/h4-15,17-19H,16,20-22H2,1-3H3,(H,38,45)(H,39,44).
What are the key properties of [4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate?
[4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate has a molecular weight of 698.68 g/mol, XLogP of 4.27, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[[4-(2-methoxyacetyl)oxybenzoyl]amino]-5-[[4-(2-methoxyacetyl)oxyphenyl]carbamoyl]phenyl]-2-oxoethyl]phenyl] 2-methoxyacetate is sourced from PubChem (CID 159261293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).