2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid

C23H21Cl2NO4 — CID 20520853

IUPAC2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid
SMILESCCC12CCC(=O)C=C1c1c(cc(OC(Cc3cccnc3)C(=O)O)c(Cl)c1Cl)C2
InChIInChI=1S/C23H21Cl2NO4/c1-2-23-6-5-15(27)10-16(23)19-14(11-23)9-17(20(24)21(19)25)30-18(22(28)29)8-13-4-3-7-26-12-13/h3-4,7,9-10,12,18H,2,5-6,8,11H2,1H3,(H,28,29)
InChIKeySYUACCNEAQHBGB-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.16
Rot. Bonds6

About 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid

2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid (PubChem CID 20520853) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid
PubChem CID20520853
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Name2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid
SMILESCCC12CCC(=O)C=C1c1c(cc(OC(Cc3cccnc3)C(=O)O)c(Cl)c1Cl)C2
InChIInChI=1S/C23H21Cl2NO4/c1-2-23-6-5-15(27)10-16(23)19-14(11-23)9-17(20(24)21(19)25)30-18(22(28)29)8-13-4-3-7-26-12-13/h3-4,7,9-10,12,18H,2,5-6,8,11H2,1H3,(H,28,29)
InChIKeySYUACCNEAQHBGB-UHFFFAOYSA-N
XLogP5.16
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid with MolForge

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Related Compounds

2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid
CID 70517094
2-[[(8aR)-3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
CID 12806940
2-[(3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl)oxy]-N-methylsulfonylacetamide
CID 14306607
2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide
CID 21289571
6,7-dichloro-2-cyclopentyl-2-methyl-5-(pyridin-3-ylmethoxy)-3H-inden-1-one
CID 11639690
3-(2,2-dimethoxyethyl)pyridine
CID 118705230
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
2-pyridin-3-yloxybutanoic acid
CID 18796174
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyridin-3-ylpropanoate
CID 137472972
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
2-(pyridin-3-ylmethyl)decanoic acid
CID 139906177
iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)
CID 159970189

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid (CID 20520853) is 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid is CCC12CCC(=O)C=C1c1c(cc(OC(Cc3cccnc3)C(=O)O)c(Cl)c1Cl)C2.
What is the InChIKey of 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid?
The InChIKey is SYUACCNEAQHBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c1-2-23-6-5-15(27)10-16(23)19-14(11-23)9-17(20(24)21(19)25)30-18(22(28)29)8-13-4-3-7-26-12-13/h3-4,7,9-10,12,18H,2,5-6,8,11H2,1H3,(H,28,29).
What are the key properties of 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid?
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid has a molecular weight of 446.33 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 20520853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).