(3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone

C30H33Cl2NO2 — CID 134332786

IUPAC(3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@@H](C)OC(C)(C)C)CN(C(=O)c2cc(Cl)cc(Cl)c2)C3)cc1
InChIInChI=1S/C30H33Cl2NO2/c1-17-8-10-21(11-9-17)28-19(3)26-16-33(29(34)22-12-23(31)14-24(32)13-22)15-25(26)18(2)27(28)20(4)35-30(5,6)7/h8-14,20H,15-16H2,1-7H3/t20-/m1/s1
InChIKeyKGKPDINBXDGBDN-HXUWFJFHSA-N
MW510.51 g/mol
LogP8.62
Rot. Bonds4

About (3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone

(3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 134332786) has the molecular formula C30H33Cl2NO2 and a molecular weight of 510.51 g/mol. Its IUPAC name is (3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID134332786
Molecular FormulaC30H33Cl2NO2
Molecular Weight510.51 g/mol
Exact Mass509.19
IUPAC Name(3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@@H](C)OC(C)(C)C)CN(C(=O)c2cc(Cl)cc(Cl)c2)C3)cc1
InChIInChI=1S/C30H33Cl2NO2/c1-17-8-10-21(11-9-17)28-19(3)26-16-33(29(34)22-12-23(31)14-24(32)13-22)15-25(26)18(2)27(28)20(4)35-30(5,6)7/h8-14,20H,15-16H2,1-7H3/t20-/m1/s1
InChIKeyKGKPDINBXDGBDN-HXUWFJFHSA-N
XLogP8.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone with MolForge

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Related Compounds

2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310507
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(5-methylpyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310688
(2S)-2-[6-(4-chlorophenyl)-2-(3-fluorobenzoyl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648505
(2S)-2-[2-(3-carbamoyl-5-fluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648497
(2S)-2-[2-(3-fluorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648512
2-[2-(3-methoxy-4-methylbenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310625
2-[2-(3-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134331799
(2S)-2-[2-(2-methoxybenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648386
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648409
(2S)-2-[4,7-dimethyl-6-(4-methylphenyl)-2-(1,3-thiazole-5-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648437
2-[2-(3-fluorobenzoyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187688
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(4-methylpiperazine-1-carbonyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134324264

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone (CID 134332786) is (3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone is Cc1ccc(-c2c(C)c3c(c(C)c2[C@@H](C)OC(C)(C)C)CN(C(=O)c2cc(Cl)cc(Cl)c2)C3)cc1.
What is the InChIKey of (3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is KGKPDINBXDGBDN-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H33Cl2NO2/c1-17-8-10-21(11-9-17)28-19(3)26-16-33(29(34)22-12-23(31)14-24(32)13-22)15-25(26)18(2)27(28)20(4)35-30(5,6)7/h8-14,20H,15-16H2,1-7H3/t20-/m1/s1.
What are the key properties of (3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone?
(3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 510.51 g/mol, XLogP of 8.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)-[4,7-dimethyl-5-(4-methylphenyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 134332786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).