benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate

C39H38F3NO4 — CID 156879300

IUPACbenzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate
SMILESCC(C)(CO)c1c(-c2ccc(C(=O)OCc3ccccc3)cc2)c2c(OCc3ccccc3)c(F)ccc2n1C1CCC(F)(F)CC1
InChIInChI=1S/C39H38F3NO4/c1-38(2,25-44)36-33(28-13-15-29(16-14-28)37(45)47-24-27-11-7-4-8-12-27)34-32(43(36)30-19-21-39(41,42)22-20-30)18-17-31(40)35(34)46-23-26-9-5-3-6-10-26/h3-18,30,44H,19-25H2,1-2H3
InChIKeyAPDLBJXKNPKGOG-UHFFFAOYSA-N
MW641.73 g/mol
LogP9.40
Rot. Bonds10

About benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate

benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate (PubChem CID 156879300) has the molecular formula C39H38F3NO4 and a molecular weight of 641.73 g/mol. Its IUPAC name is benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate
PubChem CID156879300
Molecular FormulaC39H38F3NO4
Molecular Weight641.73 g/mol
Exact Mass641.28
IUPAC Namebenzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate
SMILESCC(C)(CO)c1c(-c2ccc(C(=O)OCc3ccccc3)cc2)c2c(OCc3ccccc3)c(F)ccc2n1C1CCC(F)(F)CC1
InChIInChI=1S/C39H38F3NO4/c1-38(2,25-44)36-33(28-13-15-29(16-14-28)37(45)47-24-27-11-7-4-8-12-27)34-32(43(36)30-19-21-39(41,42)22-20-30)18-17-31(40)35(34)46-23-26-9-5-3-6-10-26/h3-18,30,44H,19-25H2,1-2H3
InChIKeyAPDLBJXKNPKGOG-UHFFFAOYSA-N
XLogP9.40
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-fluoro-2-(1-methoxy-2-methylpropan-2-yl)-4-phenylmethoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]benzoic acid
CID 166559026
methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate
CID 156878625
benzyl 4-[1-benzyl-6-fluoro-4-(4-fluoroanilino)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoate
CID 156878798
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
benzyl 4-[di(propan-2-yl)carbamoyl]benzoate
CID 870695
methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate
CID 156878425
benzyl benzoate
CID 2345
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-acetylbenzoate
CID 590101
benzyl 4-propan-2-yloxybenzoate
CID 70079883

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate?
The IUPAC name of benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate (CID 156879300) is benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate.
What is the SMILES notation for benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate?
The canonical SMILES for benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate is CC(C)(CO)c1c(-c2ccc(C(=O)OCc3ccccc3)cc2)c2c(OCc3ccccc3)c(F)ccc2n1C1CCC(F)(F)CC1.
What is the InChIKey of benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate?
The InChIKey is APDLBJXKNPKGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3NO4/c1-38(2,25-44)36-33(28-13-15-29(16-14-28)37(45)47-24-27-11-7-4-8-12-27)34-32(43(36)30-19-21-39(41,42)22-20-30)18-17-31(40)35(34)46-23-26-9-5-3-6-10-26/h3-18,30,44H,19-25H2,1-2H3.
What are the key properties of benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate?
benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate has a molecular weight of 641.73 g/mol, XLogP of 9.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-(4,4-difluorocyclohexyl)-5-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)-4-phenylmethoxyindol-3-yl]benzoate is sourced from PubChem (CID 156879300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).