2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid

C39H42FNO2 — CID 177366962

IUPAC2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid
SMILESC=C(N[C@H](C)c1ccc(F)cc1)c1ccc(C(C)C(C)Cc2ccc(-c3ccccc3C(=O)O)cc2)c(C(C)=C(C)C)c1
InChIInChI=1S/C39H42FNO2/c1-24(2)26(4)38-23-33(29(7)41-28(6)31-16-19-34(40)20-17-31)18-21-35(38)27(5)25(3)22-30-12-14-32(15-13-30)36-10-8-9-11-37(36)39(42)43/h8-21,23,25,27-28,41H,7,22H2,1-6H3,(H,42,43)/t25?,27?,28-/m1/s1
InChIKeyIFAAEMMKAMSEOK-RYBCQHPNSA-N
MW575.77 g/mol
LogP10.31
Rot. Bonds11

About 2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid

2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid (PubChem CID 177366962) has the molecular formula C39H42FNO2 and a molecular weight of 575.77 g/mol. Its IUPAC name is 2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid
PubChem CID177366962
Molecular FormulaC39H42FNO2
Molecular Weight575.77 g/mol
Exact Mass575.32
IUPAC Name2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid
SMILESC=C(N[C@H](C)c1ccc(F)cc1)c1ccc(C(C)C(C)Cc2ccc(-c3ccccc3C(=O)O)cc2)c(C(C)=C(C)C)c1
InChIInChI=1S/C39H42FNO2/c1-24(2)26(4)38-23-33(29(7)41-28(6)31-16-19-34(40)20-17-31)18-21-35(38)27(5)25(3)22-30-12-14-32(15-13-30)36-10-8-9-11-37(36)39(42)43/h8-21,23,25,27-28,41H,7,22H2,1-6H3,(H,42,43)/t25?,27?,28-/m1/s1
InChIKeyIFAAEMMKAMSEOK-RYBCQHPNSA-N
XLogP10.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.77
LogP ≤ 510.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11224220
2-[4-[[(3,5-Dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66773650
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid
CID 90095663
4-[4-(1,2,3,6-Tetrahydropyridin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 139392457
4-(4-Pyrrolidin-3-ylphenyl)-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585339
4-[4-(2-Methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585457
4-[4-(3-Methylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 164585579
3-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
CID 127040871
4-[4-[(1R,4S)-2-azabicyclo[2.2.2]oct-5-en-5-yl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 166631608
2-[4-[[(3-Methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 23080067
2-[4-[[(3-Fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774976
(R)-5-(2-benzyl-6-((1-(4-fluorophenyl)ethyl)carbamoyl)-1-oxo-1,2-dihydroisoquinolin-3-yl)pentanoic acid
CID 90095415

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid (CID 177366962) is 2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid is C=C(N[C@H](C)c1ccc(F)cc1)c1ccc(C(C)C(C)Cc2ccc(-c3ccccc3C(=O)O)cc2)c(C(C)=C(C)C)c1.
What is the InChIKey of 2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid?
The InChIKey is IFAAEMMKAMSEOK-RYBCQHPNSA-N. The full InChI is InChI=1S/C39H42FNO2/c1-24(2)26(4)38-23-33(29(7)41-28(6)31-16-19-34(40)20-17-31)18-21-35(38)27(5)25(3)22-30-12-14-32(15-13-30)36-10-8-9-11-37(36)39(42)43/h8-21,23,25,27-28,41H,7,22H2,1-6H3,(H,42,43)/t25?,27?,28-/m1/s1.
What are the key properties of 2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid?
2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid has a molecular weight of 575.77 g/mol, XLogP of 10.31, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethenyl]-2-(3-methylbut-2-en-2-yl)phenyl]-2-methylbutyl]phenyl]benzoic acid is sourced from PubChem (CID 177366962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).