2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene

C24H25IO2 — CID 123134202

IUPAC2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene
SMILESCc1cc(I)c(C)c(C)c1C.O=C(O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C14H12O2.C10H13I/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;1-6-5-10(11)9(4)8(3)7(6)2/h1-9H,10H2,(H,15,16);5H,1-4H3
InChIKeyPACXDQWVMFPENO-UHFFFAOYSA-N
MW472.37 g/mol
LogP6.50
Rot. Bonds3

About 2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene

2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene (PubChem CID 123134202) has the molecular formula C24H25IO2 and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene.

Molecular Properties

Compound Name2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene
PubChem CID123134202
Molecular FormulaC24H25IO2
Molecular Weight472.37 g/mol
Exact Mass472.09
IUPAC Name2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene
SMILESCc1cc(I)c(C)c(C)c1C.O=C(O)c1ccccc1Cc1ccccc1
InChIInChI=1S/C14H12O2.C10H13I/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;1-6-5-10(11)9(4)8(3)7(6)2/h1-9H,10H2,(H,15,16);5H,1-4H3
InChIKeyPACXDQWVMFPENO-UHFFFAOYSA-N
XLogP6.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
2-[(2,6-dimethylphenyl)methyl]benzoic acid
CID 158215525
4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 23586556
2-[[4-(aminomethyl)phenyl]methyl]benzoic acid
CID 19794414
3-benzyl-4-methylbenzoic acid
CID 22349488
2-[[4-(2-phenylethynyl)phenyl]methyl]benzoic acid
CID 142972034
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
2-benzyl-4-fluorobenzoic acid
CID 68960960
1-(2-benzylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 159247184
2-[(2-fluoro-3,4,6-trimethylphenoxy)methyl]benzoic acid
CID 118967449
2-benzyl-N'-(3-methylbenzoyl)benzohydrazide
CID 44594095
2-[(2-benzylphenyl)methoxy]benzoic acid
CID 22362973

Frequently Asked Questions

What is the IUPAC name of 2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene?
The IUPAC name of 2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene (CID 123134202) is 2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene.
What is the SMILES notation for 2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene?
The canonical SMILES for 2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene is Cc1cc(I)c(C)c(C)c1C.O=C(O)c1ccccc1Cc1ccccc1.
What is the InChIKey of 2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene?
The InChIKey is PACXDQWVMFPENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C10H13I/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;1-6-5-10(11)9(4)8(3)7(6)2/h1-9H,10H2,(H,15,16);5H,1-4H3.
What are the key properties of 2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene?
2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene has a molecular weight of 472.37 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene is sourced from PubChem (CID 123134202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).