2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid

C23H19N3O5 — CID 139928723

IUPAC2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(OC(C)=O)ccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H19N3O5/c1-13(27)31-16-10-11-18(17-4-2-3-5-19(17)23(29)30)20(12-16)22(28)26-15-8-6-14(7-9-15)21(24)25/h2-12H,1H3,(H3,24,25)(H,26,28)(H,29,30)
InChIKeyKNLINOOWGKHNNN-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.51
Rot. Bonds6

About 2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid

2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid (PubChem CID 139928723) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
PubChem CID139928723
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(OC(C)=O)ccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H19N3O5/c1-13(27)31-16-10-11-18(17-4-2-3-5-19(17)23(29)30)20(12-16)22(28)26-15-8-6-14(7-9-15)21(24)25/h2-12H,1H3,(H3,24,25)(H,26,28)(H,29,30)
InChIKeyKNLINOOWGKHNNN-UHFFFAOYSA-N
XLogP3.51
TPSA142.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626239
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(methylaminomethyl)phenyl]benzoic acid
CID 22626541
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
methoxymethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(trifluoromethoxy)phenyl]benzoate
CID 22626223
5-(butylcarbamoyl)-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626158
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
methyl 2-[2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]phenyl]acetate
CID 22625993
2-[3-[(4-carbamimidoylphenyl)carbamoyl]naphthalen-2-yl]-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]benzoic acid
CID 22626252
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-ethoxy-2-oxoethoxy)benzoate
CID 22626536
2-[3-[(4-carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid
CID 22626570

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid (CID 139928723) is 2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(OC(C)=O)ccc2-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
The InChIKey is KNLINOOWGKHNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-13(27)31-16-10-11-18(17-4-2-3-5-19(17)23(29)30)20(12-16)22(28)26-15-8-6-14(7-9-15)21(24)25/h2-12H,1H3,(H3,24,25)(H,26,28)(H,29,30).
What are the key properties of 2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid has a molecular weight of 417.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 139928723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).