2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid

C21H22F3NO5 — CID 12967684

IUPAC2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H22F3NO5/c1-3-30-18(20(27)28)11-14-6-9-17(29-2)16(10-14)19(26)25-12-13-4-7-15(8-5-13)21(22,23)24/h4-10,18H,3,11-12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyBXQUHZRMBBJMQI-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.68
Rot. Bonds9

About 2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid

2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid (PubChem CID 12967684) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid
PubChem CID12967684
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C21H22F3NO5/c1-3-30-18(20(27)28)11-14-6-9-17(29-2)16(10-14)19(26)25-12-13-4-7-15(8-5-13)21(22,23)24/h4-10,18H,3,11-12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyBXQUHZRMBBJMQI-UHFFFAOYSA-N
XLogP3.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid (CID 12967684) is 2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid is CCOC(Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid?
The InChIKey is BXQUHZRMBBJMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-3-30-18(20(27)28)11-14-6-9-17(29-2)16(10-14)19(26)25-12-13-4-7-15(8-5-13)21(22,23)24/h4-10,18H,3,11-12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid?
2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid has a molecular weight of 425.40 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 12967684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).