methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate

C24H20F3N3O5 — CID 22626223

IUPACmethoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(OC(F)(F)F)ccc2-c2ccccc2C(=O)OCOC)cc1
InChIInChI=1S/C24H20F3N3O5/c1-33-13-34-23(32)19-5-3-2-4-17(19)18-11-10-16(35-24(25,26)27)12-20(18)22(31)30-15-8-6-14(7-9-15)21(28)29/h2-12H,13H2,1H3,(H3,28,29)(H,30,31)
InChIKeyRNFOECOSJTZXGV-UHFFFAOYSA-N
MW487.43 g/mol
LogP4.55
Rot. Bonds8

About methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate

methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate (PubChem CID 22626223) has the molecular formula C24H20F3N3O5 and a molecular weight of 487.43 g/mol. Its IUPAC name is methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate.

Molecular Properties

Compound Namemethoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate
PubChem CID22626223
Molecular FormulaC24H20F3N3O5
Molecular Weight487.43 g/mol
Exact Mass487.14
IUPAC Namemethoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(OC(F)(F)F)ccc2-c2ccccc2C(=O)OCOC)cc1
InChIInChI=1S/C24H20F3N3O5/c1-33-13-34-23(32)19-5-3-2-4-17(19)18-11-10-16(35-24(25,26)27)12-20(18)22(31)30-15-8-6-14(7-9-15)21(28)29/h2-12H,13H2,1H3,(H3,28,29)(H,30,31)
InChIKeyRNFOECOSJTZXGV-UHFFFAOYSA-N
XLogP4.55
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]benzoate
CID 18685498
methoxymethyl 2-[3-[(4-carbamimidoylphenyl)carbamoyl]-5-methoxynaphthalen-2-yl]benzoate
CID 22626024
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 139928723
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
CID 22625993
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate
CID 22626536
dibenzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzene-1,2-dicarboxylate
CID 22626208
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626239
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate?
The IUPAC name of methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate (CID 22626223) is methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate.
What is the SMILES notation for methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate?
The canonical SMILES for methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2cc(OC(F)(F)F)ccc2-c2ccccc2C(=O)OCOC)cc1.
What is the InChIKey of methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate?
The InChIKey is RNFOECOSJTZXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O5/c1-33-13-34-23(32)19-5-3-2-4-17(19)18-11-10-16(35-24(25,26)27)12-20(18)22(31)30-15-8-6-14(7-9-15)21(28)29/h2-12H,13H2,1H3,(H3,28,29)(H,30,31).
What are the key properties of methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate?
methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate has a molecular weight of 487.43 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate is sourced from PubChem (CID 22626223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).