3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid

C15H12INO4 — CID 130535415

IUPAC3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1cc(I)cc(C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C15H12INO4/c16-12-6-11(14(18)19)7-13(8-12)17-15(20)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyLRDAQUDJUZNMRJ-UHFFFAOYSA-N
MW397.17 g/mol
LogP3.74
Rot. Bonds4

About 3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid

3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid (PubChem CID 130535415) has the molecular formula C15H12INO4 and a molecular weight of 397.17 g/mol. Its IUPAC name is 3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid
PubChem CID130535415
Molecular FormulaC15H12INO4
Molecular Weight397.17 g/mol
Exact Mass396.98
IUPAC Name3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1cc(I)cc(C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C15H12INO4/c16-12-6-11(14(18)19)7-13(8-12)17-15(20)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKeyLRDAQUDJUZNMRJ-UHFFFAOYSA-N
XLogP3.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid
CID 68546183
methyl 3-(methoxymethyl)-5-(phenylmethoxycarbonylamino)benzoate
CID 67441922
3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid
CID 53229105
benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
CID 22048547
5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid
CID 167716763
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-[4-(4,6-dichloropyrimidin-2-yl)phenyl]carbamate
CID 22618116
5-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-3-carboxylic acid
CID 53224753
benzyl N-(2-iodophenyl)carbamate
CID 10959121
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid (CID 130535415) is 3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid is O=C(Nc1cc(I)cc(C(=O)O)c1)OCc1ccccc1.
What is the InChIKey of 3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid?
The InChIKey is LRDAQUDJUZNMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INO4/c16-12-6-11(14(18)19)7-13(8-12)17-15(20)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20)(H,18,19).
What are the key properties of 3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid?
3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid has a molecular weight of 397.17 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 130535415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).