2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid

C24H30ClNO4 — CID 171154940

IUPAC2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid
SMILESCC(C)CCC(CCN1Cc2ccccc2C1)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H28ClN.C2H2O4/c1-17(2)7-8-19(18-9-11-22(23)12-10-18)13-14-24-15-20-5-3-4-6-21(20)16-24;3-1(4)2(5)6/h3-6,9-12,17,19H,7-8,13-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBQCZEJRRUWPPQY-UHFFFAOYSA-N
MW431.96 g/mol
LogP5.42
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid

2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid (PubChem CID 171154940) has the molecular formula C24H30ClNO4 and a molecular weight of 431.96 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid
PubChem CID171154940
Molecular FormulaC24H30ClNO4
Molecular Weight431.96 g/mol
Exact Mass431.19
IUPAC Name2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid
SMILESCC(C)CCC(CCN1Cc2ccccc2C1)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H28ClN.C2H2O4/c1-17(2)7-8-19(18-9-11-22(23)12-10-18)13-14-24-15-20-5-3-4-6-21(20)16-24;3-1(4)2(5)6/h3-6,9-12,17,19H,7-8,13-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyBQCZEJRRUWPPQY-UHFFFAOYSA-N
XLogP5.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylspiro[1H-isoindole-3,5'-6,7,8,9-tetrahydrobenzo[7]annulene];oxalic acid
CID 44370273
N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid
CID 45109743
oxalic acid;2-propylspiro[1H-isoindole-3,5'-6,7,8,9-tetrahydrobenzo[7]annulene]
CID 44370174
1-[(4-Chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 17366716
3-(6-chloro-3,3-dimethyl-1-phenyl-2-benzothiophen-1-yl)-N,N-dimethylpropan-1-amine;oxalic acid
CID 308304
(3aS,4S,7aR)-2-(cyclopropylmethyl)-4-(3,4-dichlorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole;oxalic acid
CID 67618425
4-Chloro-1,8-diethyl-15-methyl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene;oxalic acid;hydrate
CID 68127453
2-[(3S)-3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole
CID 8035393
2-[(3R)-3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole
CID 8035395
2-[(3R)-3-(4-chlorophenyl)-4-methylpentyl]-1,3-dihydroisoindole
CID 8070724
2-[(3S)-3-(4-chlorophenyl)-4-methylpentyl]-1,3-dihydroisoindole
CID 8070726
1-[(4-Chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
CID 17366721

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid (CID 171154940) is 2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid is CC(C)CCC(CCN1Cc2ccccc2C1)c1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid?
The InChIKey is BQCZEJRRUWPPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN.C2H2O4/c1-17(2)7-8-19(18-9-11-22(23)12-10-18)13-14-24-15-20-5-3-4-6-21(20)16-24;3-1(4)2(5)6/h3-6,9-12,17,19H,7-8,13-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid?
2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid has a molecular weight of 431.96 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6-methylheptyl]-1,3-dihydroisoindole;oxalic acid is sourced from PubChem (CID 171154940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).