3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid

C33H31F2NO4 — CID 23080085

IUPAC3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C33H31F2NO4/c34-33(35)40-29-19-16-28(17-20-29)32(39)36(22-6-9-24-7-2-1-3-8-24)23-25-12-14-27(15-13-25)30-11-5-4-10-26(30)18-21-31(37)38/h1-5,7-8,10-17,19-20,33H,6,9,18,21-23H2,(H,37,38)
InChIKeyLHIPWMNLRCIRTG-UHFFFAOYSA-N
MW543.61 g/mol
LogP7.25
Rot. Bonds13

About 3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid

3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 23080085) has the molecular formula C33H31F2NO4 and a molecular weight of 543.61 g/mol. Its IUPAC name is 3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid
PubChem CID23080085
Molecular FormulaC33H31F2NO4
Molecular Weight543.61 g/mol
Exact Mass543.22
IUPAC Name3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C33H31F2NO4/c34-33(35)40-29-19-16-28(17-20-29)32(39)36(22-6-9-24-7-2-1-3-8-24)23-25-12-14-27(15-13-25)30-11-5-4-10-26(30)18-21-31(37)38/h1-5,7-8,10-17,19-20,33H,6,9,18,21-23H2,(H,37,38)
InChIKeyLHIPWMNLRCIRTG-UHFFFAOYSA-N
XLogP7.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid (CID 23080085) is 3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid?
The InChIKey is LHIPWMNLRCIRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2NO4/c34-33(35)40-29-19-16-28(17-20-29)32(39)36(22-6-9-24-7-2-1-3-8-24)23-25-12-14-27(15-13-25)30-11-5-4-10-26(30)18-21-31(37)38/h1-5,7-8,10-17,19-20,33H,6,9,18,21-23H2,(H,37,38).
What are the key properties of 3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid?
3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 543.61 g/mol, XLogP of 7.25, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 23080085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).