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

C29H33ClFNO4 — CID 67074541

IUPAC4-[2-[1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2C(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-JKSFWZLDSA-N
MW514.04 g/mol
LogP6.20
Rot. Bonds11

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

4-[2-[1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 67074541) has the molecular formula C29H33ClFNO4 and a molecular weight of 514.04 g/mol. Its IUPAC name is 4-[2-[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-[1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
PubChem CID67074541
Molecular FormulaC29H33ClFNO4
Molecular Weight514.04 g/mol
Exact Mass513.21
IUPAC Name4-[2-[1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2C(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-JKSFWZLDSA-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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Related Compounds

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
4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67075122
4-[2-[1-[(2S)-3-[[1-(4-ethyl-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67074866
4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid
CID 67074698
4-[2-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid
CID 67074838
5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67074618
[4-[2-[1-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate
CID 69026873
4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid
CID 11410121
2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid
CID 87259364
ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate
CID 77308863
ethyl 4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate
CID 67531634
2-hydroxy-4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
CID 59016705

Frequently Asked Questions

What is the IUPAC name of 4-[2-[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-[1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 67074541) is 4-[2-[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-[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-[1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1cc(-c2ccccc2C(C)OC[C@H](O)CNC(C)(C)Cc2cc(F)cc(Cl)c2)ccc1C(=O)O.
What is the InChIKey of 4-[2-[1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The InChIKey is UGDVFIGUJQPWTL-JKSFWZLDSA-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-[1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
4-[2-[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-[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 67074541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).