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

C30H35ClFNO4 — CID 58027451

IUPAC4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid
SMILESCCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)cc2F)ccc1C(=O)O
InChIInChI=1S/C30H35ClFNO4/c1-5-20-14-21(11-13-27(20)29(35)36)26-9-7-6-8-25(26)19(2)37-18-24(34)17-33-30(3,4)16-22-10-12-23(31)15-28(22)32/h6-15,19,24,33-34H,5,16-18H2,1-4H3,(H,35,36)/t19-,24-/m1/s1
InChIKeyOBRMZQOQDSXTNL-NTKDMRAZSA-N
MW528.06 g/mol
LogP6.46
Rot. Bonds12

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

4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid (PubChem CID 58027451) has the molecular formula C30H35ClFNO4 and a molecular weight of 528.06 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid
PubChem CID58027451
Molecular FormulaC30H35ClFNO4
Molecular Weight528.06 g/mol
Exact Mass527.22
IUPAC Name4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid
SMILESCCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)cc2F)ccc1C(=O)O
InChIInChI=1S/C30H35ClFNO4/c1-5-20-14-21(11-13-27(20)29(35)36)26-9-7-6-8-25(26)19(2)37-18-24(34)17-33-30(3,4)16-22-10-12-23(31)15-28(22)32/h6-15,19,24,33-34H,5,16-18H2,1-4H3,(H,35,36)/t19-,24-/m1/s1
InChIKeyOBRMZQOQDSXTNL-NTKDMRAZSA-N
XLogP6.46
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.06
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid?
The IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid (CID 58027451) is 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid.
What is the SMILES notation for 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid?
The canonical SMILES for 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid is CCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)cc2F)ccc1C(=O)O.
What is the InChIKey of 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid?
The InChIKey is OBRMZQOQDSXTNL-NTKDMRAZSA-N. The full InChI is InChI=1S/C30H35ClFNO4/c1-5-20-14-21(11-13-27(20)29(35)36)26-9-7-6-8-25(26)19(2)37-18-24(34)17-33-30(3,4)16-22-10-12-23(31)15-28(22)32/h6-15,19,24,33-34H,5,16-18H2,1-4H3,(H,35,36)/t19-,24-/m1/s1.
What are the key properties of 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid?
4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid has a molecular weight of 528.06 g/mol, XLogP of 6.46, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid is sourced from PubChem (CID 58027451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).