methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate

C29H33ClFNO4 — CID 58027456

IUPACmethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C29H33ClFNO4/c1-19(24-10-5-6-11-25(24)21-8-7-9-22(15-21)28(34)35-4)36-18-23(33)17-32-29(2,3)16-20-12-13-26(30)27(31)14-20/h5-15,19,23,32-33H,16-18H2,1-4H3/t19-,23-/m1/s1
InChIKeyTYWJRDPOHNADRQ-AUSIDOKSSA-N
MW514.04 g/mol
LogP5.98
Rot. Bonds11

About methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate

methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate (PubChem CID 58027456) has the molecular formula C29H33ClFNO4 and a molecular weight of 514.04 g/mol. Its IUPAC name is methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate
PubChem CID58027456
Molecular FormulaC29H33ClFNO4
Molecular Weight514.04 g/mol
Exact Mass513.21
IUPAC Namemethyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C29H33ClFNO4/c1-19(24-10-5-6-11-25(24)21-8-7-9-22(15-21)28(34)35-4)36-18-23(33)17-32-29(2,3)16-20-12-13-26(30)27(31)14-20/h5-15,19,23,32-33H,16-18H2,1-4H3/t19-,23-/m1/s1
InChIKeyTYWJRDPOHNADRQ-AUSIDOKSSA-N
XLogP5.98
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.04
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate with MolForge

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Related Compounds

Encaleret
CID 46917559
4-((7S)-7-{[(2R)-2-(4-Chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)-2-fluorobenzoic Acid
CID 24950570
Encaleret sulfate
CID 51049993
4-((7S)-7-{[(2R)-2-(4-Chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)-3-fluorobenzoic Acid
CID 24949883
4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
CID 53325543
6-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54586368
4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 59016684
(R)-2-hydroxy-3-(2-methyl-1-(naphthalen-2-yl)propan-2-ylamino)propyl benzoate
CID 46891264
4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 127044500
4-[2-[1-[3-[[1-(4-Chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 11477802
encaleret sulfate anhydrous
CID 49855308
Ethyl 7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 9951456

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate?
The IUPAC name of methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate (CID 58027456) is methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate?
The InChIKey is TYWJRDPOHNADRQ-AUSIDOKSSA-N. The full InChI is InChI=1S/C29H33ClFNO4/c1-19(24-10-5-6-11-25(24)21-8-7-9-22(15-21)28(34)35-4)36-18-23(33)17-32-29(2,3)16-20-12-13-26(30)27(31)14-20/h5-15,19,23,32-33H,16-18H2,1-4H3/t19-,23-/m1/s1.
What are the key properties of methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate?
methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate has a molecular weight of 514.04 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoate is sourced from PubChem (CID 58027456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).