[2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

C38H31F3N2O2 — CID 67594835

IUPAC[2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCn1c2ccccc2c2cc(CN3CCc4cc(OC(=O)c5ccccc5-c5ccc(C(F)(F)F)cc5)ccc4C3)ccc21
InChIInChI=1S/C38H31F3N2O2/c1-2-43-35-10-6-5-8-32(35)34-21-25(11-18-36(34)43)23-42-20-19-27-22-30(17-14-28(27)24-42)45-37(44)33-9-4-3-7-31(33)26-12-15-29(16-13-26)38(39,40)41/h3-18,21-22H,2,19-20,23-24H2,1H3
InChIKeyJUMWHNYKRCRPCO-UHFFFAOYSA-N
MW604.67 g/mol
LogP9.28
Rot. Bonds6

About [2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

[2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 67594835) has the molecular formula C38H31F3N2O2 and a molecular weight of 604.67 g/mol. Its IUPAC name is [2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Name[2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID67594835
Molecular FormulaC38H31F3N2O2
Molecular Weight604.67 g/mol
Exact Mass604.23
IUPAC Name[2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCCn1c2ccccc2c2cc(CN3CCc4cc(OC(=O)c5ccccc5-c5ccc(C(F)(F)F)cc5)ccc4C3)ccc21
InChIInChI=1S/C38H31F3N2O2/c1-2-43-35-10-6-5-8-32(35)34-21-25(11-18-36(34)43)23-42-20-19-27-22-30(17-14-28(27)24-42)45-37(44)33-9-4-3-7-31(33)26-12-15-29(16-13-26)38(39,40)41/h3-18,21-22H,2,19-20,23-24H2,1H3
InChIKeyJUMWHNYKRCRPCO-UHFFFAOYSA-N
XLogP9.28
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methylphenyl 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 1920190
Sodium 6-fluoro-2-[7-(3-methoxyphenyl)-1-methylindol-3-yl]-3-methylquinoline-4-carboxylate
CID 44294414
1-[7-(Quinolin-2-ylmethoxy)-naphthalen-2-ylmethyl]-1H-indole-5-carboxylic acid
CID 44352384
2-[1-(3-Naphthalen-1-yloxypropyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
CID 164626883
3-(4-(1-(3-Trifluoromethylphenyl)-1H-indole-3-ylmethyl)-1-piperazinylmethyl)-6,7-dimethyl-4H-1-benzopyran-4-one
CID 25118615
(9-Ethyl-7-methoxycarbazol-3-yl)-(4-methylnaphthalen-1-yl)methanone
CID 145986734
2-[4-[[2,3-Dimethyl-5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71074745
4-[2-[1-(diphenylmethyl)-2-methyl-5-phenyl-1H-indol-3-yl]-ethoxy]benzoic acid
CID 11706512
3-[[6-[1-[[4-(2-Fluorophenoxy)phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 90682152
9-[[4-(2-Carboxyphenyl)phenyl]methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 141445334
4-Phenyl-7-(quinolin-2-ylmethoxy)-3H-naphtho[2,3-c]furan-1-one
CID 44305277
methyl 13-cyclohexyl-3-[(2-fluoro-5-nitro-phenyl)methoxy]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 16072748

Frequently Asked Questions

What is the IUPAC name of [2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 67594835) is [2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is CCn1c2ccccc2c2cc(CN3CCc4cc(OC(=O)c5ccccc5-c5ccc(C(F)(F)F)cc5)ccc4C3)ccc21.
What is the InChIKey of [2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is JUMWHNYKRCRPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F3N2O2/c1-2-43-35-10-6-5-8-32(35)34-21-25(11-18-36(34)43)23-42-20-19-27-22-30(17-14-28(27)24-42)45-37(44)33-9-4-3-7-31(33)26-12-15-29(16-13-26)38(39,40)41/h3-18,21-22H,2,19-20,23-24H2,1H3.
What are the key properties of [2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 604.67 g/mol, XLogP of 9.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9-ethylcarbazol-3-yl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67594835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).