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

C29H34ClNO4 — CID 67075122

IUPAC4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2C(C)OC[C@H](O)CNC(C)(C)Cc2cccc(Cl)c2)ccc1C(=O)O
InChIInChI=1S/C29H34ClNO4/c1-19-14-22(12-13-25(19)28(33)34)27-11-6-5-10-26(27)20(2)35-18-24(32)17-31-29(3,4)16-21-8-7-9-23(30)15-21/h5-15,20,24,31-32H,16-18H2,1-4H3,(H,33,34)/t20?,24-/m1/s1
InChIKeyVVSQPNBBZONYQI-PIFIWZBESA-N
MW496.05 g/mol
LogP6.06
Rot. Bonds11

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

4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 67075122) has the molecular formula C29H34ClNO4 and a molecular weight of 496.05 g/mol. Its IUPAC name is 4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
PubChem CID67075122
Molecular FormulaC29H34ClNO4
Molecular Weight496.05 g/mol
Exact Mass495.22
IUPAC Name4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2C(C)OC[C@H](O)CNC(C)(C)Cc2cccc(Cl)c2)ccc1C(=O)O
InChIInChI=1S/C29H34ClNO4/c1-19-14-22(12-13-25(19)28(33)34)27-11-6-5-10-26(27)20(2)35-18-24(32)17-31-29(3,4)16-21-8-7-9-23(30)15-21/h5-15,20,24,31-32H,16-18H2,1-4H3,(H,33,34)/t20?,24-/m1/s1
InChIKeyVVSQPNBBZONYQI-PIFIWZBESA-N
XLogP6.06
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 56.06
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-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67074541
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-[(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-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid
CID 67074698
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
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 67075122) is 4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-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-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1cc(-c2ccccc2C(C)OC[C@H](O)CNC(C)(C)Cc2cccc(Cl)c2)ccc1C(=O)O.
What is the InChIKey of 4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The InChIKey is VVSQPNBBZONYQI-PIFIWZBESA-N. The full InChI is InChI=1S/C29H34ClNO4/c1-19-14-22(12-13-25(19)28(33)34)27-11-6-5-10-26(27)20(2)35-18-24(32)17-31-29(3,4)16-21-8-7-9-23(30)15-21/h5-15,20,24,31-32H,16-18H2,1-4H3,(H,33,34)/t20?,24-/m1/s1.
What are the key properties of 4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 496.05 g/mol, XLogP of 6.06, 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-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 67075122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).