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

C27H27NO4 — CID 118642372

IUPAC(3S)-3-cyclopropyl-3-[2-[4-(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)ccn1
InChIInChI=1S/C27H27NO4/c1-31-26-15-21(12-13-28-26)17-2-6-19(7-3-17)24-11-10-20-8-9-22(14-25(20)32-24)23(16-27(29)30)18-4-5-18/h2-3,6-9,12-15,18,23-24H,4-5,10-11,16H2,1H3,(H,29,30)/t23-,24?/m0/s1
InChIKeyLCQOWCAZZNXQCC-UXMRNZNESA-N
MW429.52 g/mol
LogP5.79
Rot. Bonds7

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

(3S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 118642372) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
PubChem CID118642372
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(3S)-3-cyclopropyl-3-[2-[4-(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)ccn1
InChIInChI=1S/C27H27NO4/c1-31-26-15-21(12-13-28-26)17-2-6-19(7-3-17)24-11-10-20-8-9-22(14-25(20)32-24)23(16-27(29)30)18-4-5-18/h2-3,6-9,12-15,18,23-24H,4-5,10-11,16H2,1H3,(H,29,30)/t23-,24?/m0/s1
InChIKeyLCQOWCAZZNXQCC-UXMRNZNESA-N
XLogP5.79
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.79
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-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 118642372) is (3S)-3-cyclopropyl-3-[2-[4-(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-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[2-[4-(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)ccn1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The InChIKey is LCQOWCAZZNXQCC-UXMRNZNESA-N. The full InChI is InChI=1S/C27H27NO4/c1-31-26-15-21(12-13-28-26)17-2-6-19(7-3-17)24-11-10-20-8-9-22(14-25(20)32-24)23(16-27(29)30)18-4-5-18/h2-3,6-9,12-15,18,23-24H,4-5,10-11,16H2,1H3,(H,29,30)/t23-,24?/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
(3S)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 429.52 g/mol, XLogP of 5.79, 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-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 118642372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).