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

C31H35ClFNO4 — CID 11410121

IUPAC4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2C(OCC(O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)C2CC2)ccc1C(=O)O
InChIInChI=1S/C31H35ClFNO4/c1-19-14-22(11-12-24(19)30(36)37)25-6-4-5-7-26(25)29(21-9-10-21)38-18-23(35)17-34-31(2,3)16-20-8-13-27(32)28(33)15-20/h4-8,11-15,21,23,29,34-35H,9-10,16-18H2,1-3H3,(H,36,37)
InChIKeyMCZNQJCIZFBNHW-UHFFFAOYSA-N
MW540.08 g/mol
LogP6.59
Rot. Bonds12

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

4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid (PubChem CID 11410121) has the molecular formula C31H35ClFNO4 and a molecular weight of 540.08 g/mol. Its IUPAC name is 4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid
PubChem CID11410121
Molecular FormulaC31H35ClFNO4
Molecular Weight540.08 g/mol
Exact Mass539.22
IUPAC Name4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2C(OCC(O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)C2CC2)ccc1C(=O)O
InChIInChI=1S/C31H35ClFNO4/c1-19-14-22(11-12-24(19)30(36)37)25-6-4-5-7-26(25)29(21-9-10-21)38-18-23(35)17-34-31(2,3)16-20-8-13-27(32)28(33)15-20/h4-8,11-15,21,23,29,34-35H,9-10,16-18H2,1-3H3,(H,36,37)
InChIKeyMCZNQJCIZFBNHW-UHFFFAOYSA-N
XLogP6.59
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.08
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67075122
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
2-[cyclopropyl-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]methyl]benzoic acid
CID 53324272
(E)-but-2-enedioic acid;(2R)-1-[(R)-cyclopropyl-(2-methylphenyl)methoxy]-3-[[1-(3,4-dimethylphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 158108300
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
4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932754
[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
(2S)-1-[(S)-cyclopropyl-(2-methylphenyl)methoxy]-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propan-2-ol
CID 46890831

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid (CID 11410121) is 4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid is Cc1cc(-c2ccccc2C(OCC(O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)C2CC2)ccc1C(=O)O.
What is the InChIKey of 4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid?
The InChIKey is MCZNQJCIZFBNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFNO4/c1-19-14-22(11-12-24(19)30(36)37)25-6-4-5-7-26(25)29(21-9-10-21)38-18-23(35)17-34-31(2,3)16-20-8-13-27(32)28(33)15-20/h4-8,11-15,21,23,29,34-35H,9-10,16-18H2,1-3H3,(H,36,37).
What are the key properties of 4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid?
4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 540.08 g/mol, XLogP of 6.59, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 11410121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).