ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate

C33H32N2O7 — CID 156852371

IUPACethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate
SMILESCCOC(=O)c1cc(OCc2ccccc2)c(C(=O)Nc2c(N)cccc2C(=O)OCC)cc1OCc1ccccc1
InChIInChI=1S/C33H32N2O7/c1-3-39-32(37)24-16-11-17-27(34)30(24)35-31(36)25-18-29(42-21-23-14-9-6-10-15-23)26(33(38)40-4-2)19-28(25)41-20-22-12-7-5-8-13-22/h5-19H,3-4,20-21,34H2,1-2H3,(H,35,36)
InChIKeyIPDMHTNFIMUQEE-UHFFFAOYSA-N
MW568.63 g/mol
LogP6.03
Rot. Bonds12

About ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate

ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate (PubChem CID 156852371) has the molecular formula C33H32N2O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate
PubChem CID156852371
Molecular FormulaC33H32N2O7
Molecular Weight568.63 g/mol
Exact Mass568.22
IUPAC Nameethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate
SMILESCCOC(=O)c1cc(OCc2ccccc2)c(C(=O)Nc2c(N)cccc2C(=O)OCC)cc1OCc1ccccc1
InChIInChI=1S/C33H32N2O7/c1-3-39-32(37)24-16-11-17-27(34)30(24)35-31(36)25-18-29(42-21-23-14-9-6-10-15-23)26(33(38)40-4-2)19-28(25)41-20-22-12-7-5-8-13-22/h5-19H,3-4,20-21,34H2,1-2H3,(H,35,36)
InChIKeyIPDMHTNFIMUQEE-UHFFFAOYSA-N
XLogP6.03
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate with MolForge

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Related Compounds

4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate
CID 134215432
2,5-bis(phenylmethoxy)benzene-1,4-dicarbohydrazide
CID 155221310
ethyl 6-bromo-4-phenylmethoxypyridine-3-carboxylate
CID 59477910
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
N-(2-ethyl-6-methylphenyl)-2-phenylmethoxybenzamide
CID 4946399
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
ethyl 3-amino-2-(2-methylanilino)benzoate
CID 115934055
ethyl 3-amino-2-(2-methoxyanilino)benzoate
CID 115933822
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate?
The IUPAC name of ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate (CID 156852371) is ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate.
What is the SMILES notation for ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate?
The canonical SMILES for ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate is CCOC(=O)c1cc(OCc2ccccc2)c(C(=O)Nc2c(N)cccc2C(=O)OCC)cc1OCc1ccccc1.
What is the InChIKey of ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate?
The InChIKey is IPDMHTNFIMUQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O7/c1-3-39-32(37)24-16-11-17-27(34)30(24)35-31(36)25-18-29(42-21-23-14-9-6-10-15-23)26(33(38)40-4-2)19-28(25)41-20-22-12-7-5-8-13-22/h5-19H,3-4,20-21,34H2,1-2H3,(H,35,36).
What are the key properties of ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate?
ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate has a molecular weight of 568.63 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-amino-6-ethoxycarbonylphenyl)carbamoyl]-2,5-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 156852371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).