4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

C29H33ClFNO4 — CID 59016821

IUPAC4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2cc(F)cc(Cl)c2)ccc1C(=O)O
InChIInChI=1S/C29H33ClFNO4/c1-18-11-21(9-10-25(18)28(34)35)27-8-6-5-7-26(27)19(2)36-17-24(33)16-32-29(3,4)15-20-12-22(30)14-23(31)13-20/h5-14,19,24,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,24-/m1/s1
InChIKeyUGDVFIGUJQPWTL-NTKDMRAZSA-N
MW514.04 g/mol
LogP6.20
Rot. Bonds11

About 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 59016821) has the molecular formula C29H33ClFNO4 and a molecular weight of 514.04 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
PubChem CID59016821
Molecular FormulaC29H33ClFNO4
Molecular Weight514.04 g/mol
Exact Mass513.21
IUPAC Name4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2cc(F)cc(Cl)c2)ccc1C(=O)O
InChIInChI=1S/C29H33ClFNO4/c1-18-11-21(9-10-25(18)28(34)35)27-8-6-5-7-26(27)19(2)36-17-24(33)16-32-29(3,4)15-20-12-22(30)14-23(31)13-20/h5-14,19,24,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,24-/m1/s1
InChIKeyUGDVFIGUJQPWTL-NTKDMRAZSA-N
XLogP6.20
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.04
LogP ≤ 56.20
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-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 59016821) is 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2cc(F)cc(Cl)c2)ccc1C(=O)O.
What is the InChIKey of 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The InChIKey is UGDVFIGUJQPWTL-NTKDMRAZSA-N. The full InChI is InChI=1S/C29H33ClFNO4/c1-18-11-21(9-10-25(18)28(34)35)27-8-6-5-7-26(27)19(2)36-17-24(33)16-32-29(3,4)15-20-12-22(30)14-23(31)13-20/h5-14,19,24,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,24-/m1/s1.
What are the key properties of 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 514.04 g/mol, XLogP of 6.20, 11 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-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 59016821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).