4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid

C22H25NO2 — CID 121252503

IUPAC4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESC=C(C)c1cccc2c1CN(Cc1c(C)cc(C)cc1C)C2C(=O)O
InChIInChI=1S/C22H25NO2/c1-13(2)17-7-6-8-18-20(17)12-23(21(18)22(24)25)11-19-15(4)9-14(3)10-16(19)5/h6-10,21H,1,11-12H2,2-5H3,(H,24,25)
InChIKeyGNGGNUGWXMXTDA-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.79
Rot. Bonds4

About 4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid

4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid (PubChem CID 121252503) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid
PubChem CID121252503
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid
SMILESC=C(C)c1cccc2c1CN(Cc1c(C)cc(C)cc1C)C2C(=O)O
InChIInChI=1S/C22H25NO2/c1-13(2)17-7-6-8-18-20(17)12-23(21(18)22(24)25)11-19-15(4)9-14(3)10-16(19)5/h6-10,21H,1,11-12H2,2-5H3,(H,24,25)
InChIKeyGNGGNUGWXMXTDA-UHFFFAOYSA-N
XLogP4.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone
CID 158580353
N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen
CID 159288662
N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide
CID 121251294
2-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 166267376
3-benzoyl-6,8-dimethyl-1-[(2,4,6-trimethylphenyl)methyl]quinolin-2-one
CID 132577816
4-(2,4,6-trimethylbenzoyl)-2,3-dihydro-1H-indene-1-carbonitrile
CID 13059695
(1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one
CID 132604763
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999
N-[(6-amino-2-pyridinyl)sulfonyl]-5-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 121251980
N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide
CID 52918047
(1S,4R)-2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 129449773
1,2-bis(prop-1-en-2-yl)benzene;hydrogen peroxide
CID 175029396

Frequently Asked Questions

What is the IUPAC name of 4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid?
The IUPAC name of 4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid (CID 121252503) is 4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid.
What is the SMILES notation for 4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid?
The canonical SMILES for 4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid is C=C(C)c1cccc2c1CN(Cc1c(C)cc(C)cc1C)C2C(=O)O.
What is the InChIKey of 4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid?
The InChIKey is GNGGNUGWXMXTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-13(2)17-7-6-8-18-20(17)12-23(21(18)22(24)25)11-19-15(4)9-14(3)10-16(19)5/h6-10,21H,1,11-12H2,2-5H3,(H,24,25).
What are the key properties of 4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid?
4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid has a molecular weight of 335.45 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid is sourced from PubChem (CID 121252503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).