2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

C30H30F3NO5 — CID 66604589

IUPAC2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H30F3NO5/c31-30(32,33)24-9-10-25(26-14-22(15-28(35)36)8-11-27(26)38-18-21-6-7-21)23(16-24)17-34-13-12-29(37)39-19-20-4-2-1-3-5-20/h1-5,8-11,14,16,21,34H,6-7,12-13,15,17-19H2,(H,35,36)
InChIKeyANWNNCVKWZPLJI-UHFFFAOYSA-N
MW541.57 g/mol
LogP6.01
Rot. Bonds13

About 2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid

2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (PubChem CID 66604589) has the molecular formula C30H30F3NO5 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
PubChem CID66604589
Molecular FormulaC30H30F3NO5
Molecular Weight541.57 g/mol
Exact Mass541.21
IUPAC Name2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H30F3NO5/c31-30(32,33)24-9-10-25(26-14-22(15-28(35)36)8-11-27(26)38-18-21-6-7-21)23(16-24)17-34-13-12-29(37)39-19-20-4-2-1-3-5-20/h1-5,8-11,14,16,21,34H,6-7,12-13,15,17-19H2,(H,35,36)
InChIKeyANWNNCVKWZPLJI-UHFFFAOYSA-N
XLogP6.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid (CID 66604589) is 2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is O=C(O)Cc1ccc(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2CNCCC(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
The InChIKey is ANWNNCVKWZPLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO5/c31-30(32,33)24-9-10-25(26-14-22(15-28(35)36)8-11-27(26)38-18-21-6-7-21)23(16-24)17-34-13-12-29(37)39-19-20-4-2-1-3-5-20/h1-5,8-11,14,16,21,34H,6-7,12-13,15,17-19H2,(H,35,36).
What are the key properties of 2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid?
2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid has a molecular weight of 541.57 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethoxy)-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 66604589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).