2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid

C15H13IN2O3 — CID 65345675

IUPAC2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C15H13IN2O3/c16-11-4-6-12(7-5-11)17-15(21)18-13-3-1-2-10(8-13)9-14(19)20/h1-8H,9H2,(H,19,20)(H2,17,18,21)
InChIKeyMPKIGLBYMMDAOR-UHFFFAOYSA-N
MW396.18 g/mol
LogP3.56
Rot. Bonds4

About 2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid

2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid (PubChem CID 65345675) has the molecular formula C15H13IN2O3 and a molecular weight of 396.18 g/mol. Its IUPAC name is 2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid
PubChem CID65345675
Molecular FormulaC15H13IN2O3
Molecular Weight396.18 g/mol
Exact Mass396.00
IUPAC Name2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(NC(=O)Nc2ccc(I)cc2)c1
InChIInChI=1S/C15H13IN2O3/c16-11-4-6-12(7-5-11)17-15(21)18-13-3-1-2-10(8-13)9-14(19)20/h1-8H,9H2,(H,19,20)(H2,17,18,21)
InChIKeyMPKIGLBYMMDAOR-UHFFFAOYSA-N
XLogP3.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methylcarbamoylamino)phenyl]acetic acid;hydrochloride
CID 70623172
2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid
CID 107589141
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
2-[3-[(3-iodobenzoyl)amino]phenyl]acetic acid
CID 65346308
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
2-(3-hydrazinylphenyl)acetic acid
CID 57090948
2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid
CID 65350091
2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid
CID 65345815
1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
2-[3-(cyclobutylmethylcarbamoylamino)phenyl]acetic acid
CID 65345766

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid (CID 65345675) is 2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid is O=C(O)Cc1cccc(NC(=O)Nc2ccc(I)cc2)c1.
What is the InChIKey of 2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid?
The InChIKey is MPKIGLBYMMDAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O3/c16-11-4-6-12(7-5-11)17-15(21)18-13-3-1-2-10(8-13)9-14(19)20/h1-8H,9H2,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid?
2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid has a molecular weight of 396.18 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 65345675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).