tert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate

C50H53F2NO6 — CID 140633609

IUPACtert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(c1ccc(CN2CCOCC2)cc1)(c1ccc(OCc2ccccc2OC(F)F)cc1)C(c1ccccc1)c1ccc(OC2C=CCCC2)cc1
InChIInChI=1S/C50H53F2NO6/c1-49(2,3)59-47(54)50(40-22-18-36(19-23-40)34-53-30-32-55-33-31-53,41-24-28-42(29-25-41)56-35-39-14-10-11-17-45(39)58-48(51)52)46(37-12-6-4-7-13-37)38-20-26-44(27-21-38)57-43-15-8-5-9-16-43/h4,6-8,10-15,17-29,43,46,48H,5,9,16,30-35H2,1-3H3
InChIKeyUWOSHBXPWYPMSK-UHFFFAOYSA-N
MW801.97 g/mol
LogP10.65
Rot. Bonds15

About tert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate

tert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate (PubChem CID 140633609) has the molecular formula C50H53F2NO6 and a molecular weight of 801.97 g/mol. Its IUPAC name is tert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate
PubChem CID140633609
Molecular FormulaC50H53F2NO6
Molecular Weight801.97 g/mol
Exact Mass801.38
IUPAC Nametert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(c1ccc(CN2CCOCC2)cc1)(c1ccc(OCc2ccccc2OC(F)F)cc1)C(c1ccccc1)c1ccc(OC2C=CCCC2)cc1
InChIInChI=1S/C50H53F2NO6/c1-49(2,3)59-47(54)50(40-22-18-36(19-23-40)34-53-30-32-55-33-31-53,41-24-28-42(29-25-41)56-35-39-14-10-11-17-45(39)58-48(51)52)46(37-12-6-4-7-13-37)38-20-26-44(27-21-38)57-43-15-8-5-9-16-43/h4,6-8,10-15,17-29,43,46,48H,5,9,16,30-35H2,1-3H3
InChIKeyUWOSHBXPWYPMSK-UHFFFAOYSA-N
XLogP10.65
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.97
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[4-[[4-[[4-(Trifluoromethyl)phenyl]methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride
CID 134151754
3-[4-[[4-[[4-[[4-(Trifluoromethyl)phenyl]methoxy]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]phenyl]methoxy]phenyl]propanoic acid;hydrochloride
CID 134148223
Methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-[2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoate
CID 23546384
Methyl 4-[[(5-methoxy-5-oxopentyl)-[2-[2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoate
CID 23546413
2-(5-{1-[4-(4-Fluoro-phenoxy)-benzyl]-piperidin-3-yl}-4'-trifluoromethyl-biphenyl-3-yl)-4-methyl-pentanoic acid
CID 25271115
2-(5-{1-[4-(4-Fluoro-phenoxy)-benzyl]-piperidin-3-yl}-4'-trifluoromethyl-biphenyl-3-yl)-4-methyl-pentanoic acid ethyl ester
CID 57665946
2-{5-[1-(4-Methoxy-3-trifluoromethyl-benzyl)-piperidin-3-yl]-4'-trifluoromethyl-biphenyl-3-yl}-4-methyl-pentanoic acid ethyl ester
CID 57666035
4-Methyl-2-{5-[1-(4-trifluoromethoxy-benzyl)-piperidin-3-yl]-4'-trifluoromethyl-biphenyl-3-yl}-pentanoic acid ethyl ester
CID 57666072
3-[2-Fluoro-4-[[2-methoxy-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoic acid
CID 58230563
Ethyl 3-[2-fluoro-4-[[3-methoxy-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]propanoate
CID 58230595
Methyl 4-[[2-[2-[(4-cyclohexylphenyl)methoxy]-5-(2,4-difluorophenyl)phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 60112394
Methyl 4-[[2-[5-(2,4-difluorophenyl)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 60112406

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate?
The IUPAC name of tert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate (CID 140633609) is tert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate is CC(C)(C)OC(=O)C(c1ccc(CN2CCOCC2)cc1)(c1ccc(OCc2ccccc2OC(F)F)cc1)C(c1ccccc1)c1ccc(OC2C=CCCC2)cc1.
What is the InChIKey of tert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate?
The InChIKey is UWOSHBXPWYPMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53F2NO6/c1-49(2,3)59-47(54)50(40-22-18-36(19-23-40)34-53-30-32-55-33-31-53,41-24-28-42(29-25-41)56-35-39-14-10-11-17-45(39)58-48(51)52)46(37-12-6-4-7-13-37)38-20-26-44(27-21-38)57-43-15-8-5-9-16-43/h4,6-8,10-15,17-29,43,46,48H,5,9,16,30-35H2,1-3H3.
What are the key properties of tert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate?
tert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate has a molecular weight of 801.97 g/mol, XLogP of 10.65, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-cyclohex-2-en-1-yloxyphenyl)-2-[4-[[2-(difluoromethoxy)phenyl]methoxy]phenyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylpropanoate is sourced from PubChem (CID 140633609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).