(3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

C28H24F4O4 — CID 118642377

IUPAC(3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESO=C(O)C[C@H](c1ccc2c(c1)OC(c1ccc(-c3cc(OC(F)(F)F)ccc3F)cc1)CC2)C1CC1
InChIInChI=1S/C28H24F4O4/c29-24-11-10-21(36-28(30,31)32)14-23(24)17-3-5-18(6-4-17)25-12-9-19-7-8-20(13-26(19)35-25)22(15-27(33)34)16-1-2-16/h3-8,10-11,13-14,16,22,25H,1-2,9,12,15H2,(H,33,34)/t22-,25?/m0/s1
InChIKeyYYDIAXABEZPVOD-XADRRFQNSA-N
MW500.49 g/mol
LogP7.43
Rot. Bonds7

About (3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

(3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 118642377) has the molecular formula C28H24F4O4 and a molecular weight of 500.49 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
PubChem CID118642377
Molecular FormulaC28H24F4O4
Molecular Weight500.49 g/mol
Exact Mass500.16
IUPAC Name(3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESO=C(O)C[C@H](c1ccc2c(c1)OC(c1ccc(-c3cc(OC(F)(F)F)ccc3F)cc1)CC2)C1CC1
InChIInChI=1S/C28H24F4O4/c29-24-11-10-21(36-28(30,31)32)14-23(24)17-3-5-18(6-4-17)25-12-9-19-7-8-20(13-26(19)35-25)22(15-27(33)34)16-1-2-16/h3-8,10-11,13-14,16,22,25H,1-2,9,12,15H2,(H,33,34)/t22-,25?/m0/s1
InChIKeyYYDIAXABEZPVOD-XADRRFQNSA-N
XLogP7.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.49
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid
CID 123299024
3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 123161303
lithium;(3R)-3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid;methyl (3R)-3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate;hydroxide
CID 158425220
3-cyclopropyl-3-[2-[4-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 123945899
methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate
CID 118638052
3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid
CID 118638045
3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid
CID 118883151
3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 90372367
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
CID 141408566
3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118637985
3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118637983
3-cyclopropyl-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 117457802

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 118642377) is (3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is O=C(O)C[C@H](c1ccc2c(c1)OC(c1ccc(-c3cc(OC(F)(F)F)ccc3F)cc1)CC2)C1CC1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The InChIKey is YYDIAXABEZPVOD-XADRRFQNSA-N. The full InChI is InChI=1S/C28H24F4O4/c29-24-11-10-21(36-28(30,31)32)14-23(24)17-3-5-18(6-4-17)25-12-9-19-7-8-20(13-26(19)35-25)22(15-27(33)34)16-1-2-16/h3-8,10-11,13-14,16,22,25H,1-2,9,12,15H2,(H,33,34)/t22-,25?/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
(3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 500.49 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 118642377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).