2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C23H17ClF3NO5 — CID 69018610

IUPAC2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClF3NO5/c24-16-5-11-18(12-6-16)32-17-9-3-15(4-10-17)21(29)28-20(22(30)31)13-14-1-7-19(8-2-14)33-23(25,26)27/h1-12,20H,13H2,(H,28,29)(H,30,31)
InChIKeyVLVRKNHOLPDNIQ-UHFFFAOYSA-N
MW479.84 g/mol
LogP5.46
Rot. Bonds8

About 2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 69018610) has the molecular formula C23H17ClF3NO5 and a molecular weight of 479.84 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID69018610
Molecular FormulaC23H17ClF3NO5
Molecular Weight479.84 g/mol
Exact Mass479.07
IUPAC Name2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClF3NO5/c24-16-5-11-18(12-6-16)32-17-9-3-15(4-10-17)21(29)28-20(22(30)31)13-14-1-7-19(8-2-14)33-23(25,26)27/h1-12,20H,13H2,(H,28,29)(H,30,31)
InChIKeyVLVRKNHOLPDNIQ-UHFFFAOYSA-N
XLogP5.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.84
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 71422155
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
(2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
CID 58717542
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931
2-[[6-[(4-chlorophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677412
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 146137220
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144
(2S)-2-[[5-chloro-2-[(4-phenoxybenzoyl)amino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718038
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
CID 11180979

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 69018610) is 2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is O=C(NC(Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is VLVRKNHOLPDNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3NO5/c24-16-5-11-18(12-6-16)32-17-9-3-15(4-10-17)21(29)28-20(22(30)31)13-14-1-7-19(8-2-14)33-23(25,26)27/h1-12,20H,13H2,(H,28,29)(H,30,31).
What are the key properties of 2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 479.84 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 69018610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).