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

C27H26FNO4 — CID 118642390

IUPAC(3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c(F)cn1
InChIInChI=1S/C27H26FNO4/c1-32-26-13-22(23(28)15-29-26)17-4-6-18(7-5-17)24-11-10-19-8-9-20(12-25(19)33-24)21(14-27(30)31)16-2-3-16/h4-9,12-13,15-16,21,24H,2-3,10-11,14H2,1H3,(H,30,31)/t21-,24?/m0/s1
InChIKeyFDYFZJMNHNOYQS-XEGCMXMBSA-N
MW447.51 g/mol
LogP5.93
Rot. Bonds7

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

(3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 118642390) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
PubChem CID118642390
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name(3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c(F)cn1
InChIInChI=1S/C27H26FNO4/c1-32-26-13-22(23(28)15-29-26)17-4-6-18(7-5-17)24-11-10-19-8-9-20(12-25(19)33-24)21(14-27(30)31)16-2-3-16/h4-9,12-13,15-16,21,24H,2-3,10-11,14H2,1H3,(H,30,31)/t21-,24?/m0/s1
InChIKeyFDYFZJMNHNOYQS-XEGCMXMBSA-N
XLogP5.93
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 118642390) is (3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is COc1cc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c(F)cn1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The InChIKey is FDYFZJMNHNOYQS-XEGCMXMBSA-N. The full InChI is InChI=1S/C27H26FNO4/c1-32-26-13-22(23(28)15-29-26)17-4-6-18(7-5-17)24-11-10-19-8-9-20(12-25(19)33-24)21(14-27(30)31)16-2-3-16/h4-9,12-13,15-16,21,24H,2-3,10-11,14H2,1H3,(H,30,31)/t21-,24?/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
(3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 447.51 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 118642390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).