4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid

C22H23NO3 — CID 14186455

IUPAC4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid
SMILESCC12CCC(C)(CC1)c1cc(NC(=O)c3ccc(C(=O)O)cc3)ccc12
InChIInChI=1S/C22H23NO3/c1-21-9-11-22(2,12-10-21)18-13-16(7-8-17(18)21)23-19(24)14-3-5-15(6-4-14)20(25)26/h3-8,13H,9-12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDTXJZEKYGVUMPN-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.74
Rot. Bonds3

About 4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid

4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid (PubChem CID 14186455) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid
PubChem CID14186455
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid
SMILESCC12CCC(C)(CC1)c1cc(NC(=O)c3ccc(C(=O)O)cc3)ccc12
InChIInChI=1S/C22H23NO3/c1-21-9-11-22(2,12-10-21)18-13-16(7-8-17(18)21)23-19(24)14-3-5-15(6-4-14)20(25)26/h3-8,13H,9-12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyDTXJZEKYGVUMPN-UHFFFAOYSA-N
XLogP4.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]propanoic acid
CID 24946634
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid
CID 15485314
[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl] acetate
CID 19760315
4-[(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)amino]benzoic acid
CID 14235014
methyl 2-[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl]acetate
CID 155439708
4-(2,3-dihydro-1H-isoindole-5-carbonylamino)benzoic acid
CID 115866991
4-[[4-(hydroxycarbamoyl)phenyl]carbamoyl]benzoic acid
CID 86231405
4-[[4-[[4-[(4-carboxyphenyl)carbamoyl]phenyl]-dimethylsilyl]benzoyl]amino]benzoic acid
CID 102014802
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859
4-[(8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carbonyl)amino]benzoic acid
CID 54053642
ethane;methyl 2-[[2-[[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]amino]acetyl]amino]acetate
CID 143799383

Frequently Asked Questions

What is the IUPAC name of 4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid?
The IUPAC name of 4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid (CID 14186455) is 4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid is CC12CCC(C)(CC1)c1cc(NC(=O)c3ccc(C(=O)O)cc3)ccc12.
What is the InChIKey of 4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid?
The InChIKey is DTXJZEKYGVUMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-21-9-11-22(2,12-10-21)18-13-16(7-8-17(18)21)23-19(24)14-3-5-15(6-4-14)20(25)26/h3-8,13H,9-12H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid?
4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid has a molecular weight of 349.43 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,8-dimethyl-4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)carbamoyl]benzoic acid is sourced from PubChem (CID 14186455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).