(2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid

C24H21F2NO3 — CID 91364166

IUPAC(2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid
SMILESO=C(O)[C@H](CC=Cc1ccc(F)cc1)[C@H](Nc1ccc(F)cc1)c1ccc(O)cc1
InChIInChI=1S/C24H21F2NO3/c25-18-8-4-16(5-9-18)2-1-3-22(24(29)30)23(17-6-14-21(28)15-7-17)27-20-12-10-19(26)11-13-20/h1-2,4-15,22-23,27-28H,3H2,(H,29,30)/t22-,23-/m1/s1
InChIKeyKUJABBVXRKHBBR-DHIUTWEWSA-N
MW409.43 g/mol
LogP5.63
Rot. Bonds8

About (2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid

(2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid (PubChem CID 91364166) has the molecular formula C24H21F2NO3 and a molecular weight of 409.43 g/mol. Its IUPAC name is (2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid
PubChem CID91364166
Molecular FormulaC24H21F2NO3
Molecular Weight409.43 g/mol
Exact Mass409.15
IUPAC Name(2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid
SMILESO=C(O)[C@H](CC=Cc1ccc(F)cc1)[C@H](Nc1ccc(F)cc1)c1ccc(O)cc1
InChIInChI=1S/C24H21F2NO3/c25-18-8-4-16(5-9-18)2-1-3-22(24(29)30)23(17-6-14-21(28)15-7-17)27-20-12-10-19(26)11-13-20/h1-2,4-15,22-23,27-28H,3H2,(H,29,30)/t22-,23-/m1/s1
InChIKeyKUJABBVXRKHBBR-DHIUTWEWSA-N
XLogP5.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-3-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]urea
CID 71496034
2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid
CID 91487972
1,2-bis(4-fluorophenyl)-N,N'-diphenylethane-1,2-diamine
CID 11327045
(E)-3-(4-fluorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 920824
2-[4-(difluoromethyl)phenyl]-2-(4-fluoroanilino)acetic acid
CID 115524519
2-(4-bromoanilino)-2-(4-hydroxyphenyl)acetic acid
CID 54890913
(2R)-2-anilino-2-(4-fluorophenyl)acetic acid
CID 28810428
(2R)-2-(4-chlorophenyl)-2-(4-fluoroanilino)acetic acid
CID 7152583
(E,2R)-2-(4-methylanilino)-1,5-diphenylpent-4-en-1-one
CID 138981125
5-(4-hydroxyphenyl)pent-4-enoic acid
CID 67881983
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371
2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-propan-2-ylamino]acetic acid
CID 122044061

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid?
The IUPAC name of (2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid (CID 91364166) is (2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid.
What is the SMILES notation for (2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid?
The canonical SMILES for (2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid is O=C(O)[C@H](CC=Cc1ccc(F)cc1)[C@H](Nc1ccc(F)cc1)c1ccc(O)cc1.
What is the InChIKey of (2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid?
The InChIKey is KUJABBVXRKHBBR-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H21F2NO3/c25-18-8-4-16(5-9-18)2-1-3-22(24(29)30)23(17-6-14-21(28)15-7-17)27-20-12-10-19(26)11-13-20/h1-2,4-15,22-23,27-28H,3H2,(H,29,30)/t22-,23-/m1/s1.
What are the key properties of (2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid?
(2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid has a molecular weight of 409.43 g/mol, XLogP of 5.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid is sourced from PubChem (CID 91364166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).