benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate

C26H31FO6 — CID 163395228

IUPACbenzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate
SMILESCOc1cc(F)c(OC2CCC(C(=O)OC(C)(C)C)CC2)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C26H31FO6/c1-26(2,3)33-24(28)18-10-12-19(13-11-18)32-23-14-20(22(30-4)15-21(23)27)25(29)31-16-17-8-6-5-7-9-17/h5-9,14-15,18-19H,10-13,16H2,1-4H3
InChIKeyDDSDPWHLRWNYEK-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.47
Rot. Bonds7

About benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate

benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate (PubChem CID 163395228) has the molecular formula C26H31FO6 and a molecular weight of 458.53 g/mol. Its IUPAC name is benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate.

Molecular Properties

Compound Namebenzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate
PubChem CID163395228
Molecular FormulaC26H31FO6
Molecular Weight458.53 g/mol
Exact Mass458.21
IUPAC Namebenzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate
SMILESCOc1cc(F)c(OC2CCC(C(=O)OC(C)(C)C)CC2)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C26H31FO6/c1-26(2,3)33-24(28)18-10-12-19(13-11-18)32-23-14-20(22(30-4)15-21(23)27)25(29)31-16-17-8-6-5-7-9-17/h5-9,14-15,18-19H,10-13,16H2,1-4H3
InChIKeyDDSDPWHLRWNYEK-UHFFFAOYSA-N
XLogP5.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-fluoro-4-methoxy-5-[(2-phenylmethoxycarbonylcyclopentyl)carbamoyl]phenoxy]cyclohexane-1-carboxylate
CID 167110718
naphthalen-1-ylmethyl 4-[2-fluoro-4-methoxy-5-(methylcarbamoyl)phenoxy]cyclohexane-1-carboxylate
CID 167110668
benzyl (1R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 163395099
methyl 2-(difluoromethoxy)-4-fluoro-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoate
CID 167110724
4-fluoro-2-methoxy-5-[4-(2-methoxy-1-naphthalen-1-ylethoxy)carbonylcyclohexyl]oxybenzoic acid
CID 176894961
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
benzyl (2S,5R)-5-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-methylpiperidine-1-carboxylate
CID 118120376
1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
CID 118208088
5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid
CID 163395366
benzyl 4-methoxy-2-piperidin-4-yloxybenzoate
CID 71586561
2-methoxy-4-methyl-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 167110785
4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395808

Frequently Asked Questions

What is the IUPAC name of benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate?
The IUPAC name of benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate (CID 163395228) is benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate.
What is the SMILES notation for benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate?
The canonical SMILES for benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate is COc1cc(F)c(OC2CCC(C(=O)OC(C)(C)C)CC2)cc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate?
The InChIKey is DDSDPWHLRWNYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FO6/c1-26(2,3)33-24(28)18-10-12-19(13-11-18)32-23-14-20(22(30-4)15-21(23)27)25(29)31-16-17-8-6-5-7-9-17/h5-9,14-15,18-19H,10-13,16H2,1-4H3.
What are the key properties of benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate?
benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate has a molecular weight of 458.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-fluoro-2-methoxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoate is sourced from PubChem (CID 163395228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).