ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

C24H28N4O6 — CID 18697864

IUPACethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2cc(OC(C)C)c(OC)cc2N)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C24H28N4O6/c1-6-33-24(30)22-21(26-27-28(22)13-15-7-9-16(31-4)10-8-15)23(29)17-11-20(34-14(2)3)19(32-5)12-18(17)25/h7-12,14H,6,13,25H2,1-5H3
InChIKeyPOKMYYKADJVPHG-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.12
Rot. Bonds10

About ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate

ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (PubChem CID 18697864) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
PubChem CID18697864
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Nameethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)c2cc(OC(C)C)c(OC)cc2N)nnn1Cc1ccc(OC)cc1
InChIInChI=1S/C24H28N4O6/c1-6-33-24(30)22-21(26-27-28(22)13-15-7-9-16(31-4)10-8-15)23(29)17-11-20(34-14(2)3)19(32-5)12-18(17)25/h7-12,14H,6,13,25H2,1-5H3
InChIKeyPOKMYYKADJVPHG-UHFFFAOYSA-N
XLogP3.12
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(2-amino-4,5-dimethylbenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937579
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
ethyl 5-[5-(methoxymethoxy)-2-nitrobenzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 18937742
ethyl 3-[(4-methoxyphenyl)methyl]-5-[2-(phenylmethoxycarbonylamino)-4-(trifluoromethyl)benzoyl]triazole-4-carboxylate
CID 18697754
ethyl 5-[6-(difluoromethoxy)naphthalen-2-yl]oxy-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 155422645
3-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 82384081
3-[(4-methoxyphenyl)methyl]-5-[4-(methylamino)benzoyl]triazole-4-carboxylic acid
CID 18937617
ethyl 5-[3-benzamido-2-nitro-4-(4-phenylbutoxy)benzoyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 70268186
ethyl 1-[(4-methoxyphenyl)methyl]-5-(6-nitro-1,3-benzodioxole-5-carbonyl)triazole-4-carboxylate
CID 18697796
5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642
5-(4,5-dimethyl-2-nitrobenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 18937673
methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate
CID 84799543

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate (CID 18697864) is ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is CCOC(=O)c1c(C(=O)c2cc(OC(C)C)c(OC)cc2N)nnn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
The InChIKey is POKMYYKADJVPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-6-33-24(30)22-21(26-27-28(22)13-15-7-9-16(31-4)10-8-15)23(29)17-11-20(34-14(2)3)19(32-5)12-18(17)25/h7-12,14H,6,13,25H2,1-5H3.
What are the key properties of ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate?
ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-4-methoxy-5-propan-2-yloxybenzoyl)-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 18697864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).