2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid

C29H33ClFNO4 — CID 59016713

IUPAC2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(Cl)c2)cc1F
InChIInChI=1S/C29H33ClFNO4/c1-18-9-10-20(13-27(18)31)15-29(3,4)32-16-22(33)17-36-19(2)23-7-5-6-8-24(23)21-11-12-25(28(34)35)26(30)14-21/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1
InChIKeyJLJDQCDGTCWHPK-DENIHFKCSA-N
MW514.04 g/mol
LogP6.20
Rot. Bonds11

About 2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid

2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid (PubChem CID 59016713) has the molecular formula C29H33ClFNO4 and a molecular weight of 514.04 g/mol. Its IUPAC name is 2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
PubChem CID59016713
Molecular FormulaC29H33ClFNO4
Molecular Weight514.04 g/mol
Exact Mass513.21
IUPAC Name2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(Cl)c2)cc1F
InChIInChI=1S/C29H33ClFNO4/c1-18-9-10-20(13-27(18)31)15-29(3,4)32-16-22(33)17-36-19(2)23-7-5-6-8-24(23)21-11-12-25(28(34)35)26(30)14-21/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1
InChIKeyJLJDQCDGTCWHPK-DENIHFKCSA-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

Analyze 2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid with MolForge

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Related Compounds

Encaleret
CID 46917559
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
CID 24822819
Encaleret sulfate
CID 51049993
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
CID 24895265
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
CID 10092953
N-(2-(2-Chloro-4-carbomethoxyphenyl)-1-methylethyl)-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501357
4''-{2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-ethyl}-biphenyl-4-carboxylic acid
CID 24822310
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-methylbenzoic acid
CID 24822472
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-fluorobenzoic acid
CID 24822643
3-chloro-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
CID 24822645
4-[2-chloro-4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
CID 24822971
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
CID 24823130

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid (CID 59016713) is 2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid is Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(Cl)c2)cc1F.
What is the InChIKey of 2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
The InChIKey is JLJDQCDGTCWHPK-DENIHFKCSA-N. The full InChI is InChI=1S/C29H33ClFNO4/c1-18-9-10-20(13-27(18)31)15-29(3,4)32-16-22(33)17-36-19(2)23-7-5-6-8-24(23)21-11-12-25(28(34)35)26(30)14-21/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1.
What are the key properties of 2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic 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 2-chloro-4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 59016713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).