2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid

C28H36ClFN2O4 — CID 145220988

IUPAC2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid
SMILESCC(C)CN(c1ccc(OC(C)C(=O)O)cc1CCC(=O)Nc1ccc(Cl)cc1F)C1CCCCC1
InChIInChI=1S/C28H36ClFN2O4/c1-18(2)17-32(22-7-5-4-6-8-22)26-13-11-23(36-19(3)28(34)35)15-20(26)9-14-27(33)31-25-12-10-21(29)16-24(25)30/h10-13,15-16,18-19,22H,4-9,14,17H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyHHEYFDHENCABNM-UHFFFAOYSA-N
MW519.06 g/mol
LogP6.70
Rot. Bonds11

About 2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid

2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid (PubChem CID 145220988) has the molecular formula C28H36ClFN2O4 and a molecular weight of 519.06 g/mol. Its IUPAC name is 2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid
PubChem CID145220988
Molecular FormulaC28H36ClFN2O4
Molecular Weight519.06 g/mol
Exact Mass518.23
IUPAC Name2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid
SMILESCC(C)CN(c1ccc(OC(C)C(=O)O)cc1CCC(=O)Nc1ccc(Cl)cc1F)C1CCCCC1
InChIInChI=1S/C28H36ClFN2O4/c1-18(2)17-32(22-7-5-4-6-8-22)26-13-11-23(36-19(3)28(34)35)15-20(26)9-14-27(33)31-25-12-10-21(29)16-24(25)30/h10-13,15-16,18-19,22H,4-9,14,17H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyHHEYFDHENCABNM-UHFFFAOYSA-N
XLogP6.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.06
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]-2-methylpropanoic acid
CID 161456900
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
CID 157361275
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(prop-1-en-2-ylamino)phenoxy]acetic acid
CID 145220984
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]acetic acid
CID 137370540
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid
CID 122587505
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
CID 122587483
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]phenoxy]-N-cyclopropylsulfonylpropanamide
CID 157452284
N-(4-chloro-2-fluorophenyl)-4-hydroxypentanamide
CID 79191552
(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83193996
(2S)-N-(4-chloro-2-fluorophenyl)-2-(4-fluorophenoxy)propanamide
CID 7961263
methyl 1-[3-[(4-chlorophenyl)carbamoylamino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pyrrole-2-carboxylate
CID 150375215

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid (CID 145220988) is 2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid is CC(C)CN(c1ccc(OC(C)C(=O)O)cc1CCC(=O)Nc1ccc(Cl)cc1F)C1CCCCC1.
What is the InChIKey of 2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid?
The InChIKey is HHEYFDHENCABNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN2O4/c1-18(2)17-32(22-7-5-4-6-8-22)26-13-11-23(36-19(3)28(34)35)15-20(26)9-14-27(33)31-25-12-10-21(29)16-24(25)30/h10-13,15-16,18-19,22H,4-9,14,17H2,1-3H3,(H,31,33)(H,34,35).
What are the key properties of 2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid?
2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid has a molecular weight of 519.06 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]-4-[cyclohexyl(2-methylpropyl)amino]phenoxy]propanoic acid is sourced from PubChem (CID 145220988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).