2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C26H25ClFNO4 — CID 118890361

IUPAC2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESC=C1/C(F)=C\C=C(\Cc2ccc(Cl)nc2)CCC[C@H]1Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C26H25ClFNO4/c1-16-22(28)9-5-17(11-18-6-10-25(27)29-14-18)3-2-4-23(16)33-20-7-8-21-19(12-26(30)31)15-32-24(21)13-20/h5-10,13-14,19,23H,1-4,11-12,15H2,(H,30,31)/b17-5+,22-9+/t19-,23-/m1/s1
InChIKeyYYNZEAVJOLJLEM-XXMMUTQRSA-N
MW469.94 g/mol
LogP6.20
Rot. Bonds6

About 2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 118890361) has the molecular formula C26H25ClFNO4 and a molecular weight of 469.94 g/mol. Its IUPAC name is 2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID118890361
Molecular FormulaC26H25ClFNO4
Molecular Weight469.94 g/mol
Exact Mass469.15
IUPAC Name2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESC=C1/C(F)=C\C=C(\Cc2ccc(Cl)nc2)CCC[C@H]1Oc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C26H25ClFNO4/c1-16-22(28)9-5-17(11-18-6-10-25(27)29-14-18)3-2-4-23(16)33-20-7-8-21-19(12-26(30)31)15-32-24(21)13-20/h5-10,13-14,19,23H,1-4,11-12,15H2,(H,30,31)/b17-5+,22-9+/t19-,23-/m1/s1
InChIKeyYYNZEAVJOLJLEM-XXMMUTQRSA-N
XLogP6.20
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 118890361) is 2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid is C=C1/C(F)=C\C=C(\Cc2ccc(Cl)nc2)CCC[C@H]1Oc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is YYNZEAVJOLJLEM-XXMMUTQRSA-N. The full InChI is InChI=1S/C26H25ClFNO4/c1-16-22(28)9-5-17(11-18-6-10-25(27)29-14-18)3-2-4-23(16)33-20-7-8-21-19(12-26(30)31)15-32-24(21)13-20/h5-10,13-14,19,23H,1-4,11-12,15H2,(H,30,31)/b17-5+,22-9+/t19-,23-/m1/s1.
What are the key properties of 2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 469.94 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[(1R,3E,5E)-6-[(6-chloro-3-pyridinyl)methyl]-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 118890361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).