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

C23H21Cl2NO4 — CID 70517333

IUPAC2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-4-ylpropanoic acid
SMILESCCC12CCC(=O)C=C1c1c(cc(OC(Cc3ccncc3)C(=O)O)c(Cl)c1Cl)C2
InChIInChI=1S/C23H21Cl2NO4/c1-2-23-6-3-15(27)11-16(23)19-14(12-23)10-17(20(24)21(19)25)30-18(22(28)29)9-13-4-7-26-8-5-13/h4-5,7-8,10-11,18H,2-3,6,9,12H2,1H3,(H,28,29)
InChIKeyWWZKHEYDZSLWCD-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-4-ylpropanoic acid

2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-4-ylpropanoic acid (PubChem CID 70517333) 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-4-ylpropanoic acid.

Molecular Properties

Compound Name2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-4-ylpropanoic acid
PubChem CID70517333
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-4-ylpropanoic acid
SMILESCCC12CCC(=O)C=C1c1c(cc(OC(Cc3ccncc3)C(=O)O)c(Cl)c1Cl)C2
InChIInChI=1S/C23H21Cl2NO4/c1-2-23-6-3-15(27)11-16(23)19-14(12-23)10-17(20(24)21(19)25)30-18(22(28)29)9-13-4-7-26-8-5-13/h4-5,7-8,10-11,18H,2-3,6,9,12H2,1H3,(H,28,29)
InChIKeyWWZKHEYDZSLWCD-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

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Related Compounds

2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-3-ylpropanoic acid
CID 20520853
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
5,6-dichloro-7-hydroxy-9a-propan-2-yl-2,9-dihydro-1H-fluoren-3-one
CID 20520823
2-methoxy-N-methyl-3-pyridin-4-ylpropanamide
CID 69110755
2-(4-tert-butylphenoxy)-3-(3,5-dichlorophenyl)propanoic acid
CID 133245667
5,6-dichloro-9a-hexan-3-yl-7-(2-imino-2-pyrrolidin-1-ylethoxy)-2,9-dihydro-1H-fluoren-3-one
CID 54155242
4-(2-carboxypropan-2-yloxy)-2,3-bis[(6,7-dichloro-11-oxo-5-tetracyclo[10.2.1.01,9.03,8]pentadeca-3,5,7,9-tetraenyl)oxy]-4-oxobutanoic acid
CID 70414895
(2S)-3-(4-ethylphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100530459
(2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100531094

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-4-ylpropanoic acid?
The IUPAC name of 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-4-ylpropanoic acid (CID 70517333) is 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-4-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-4-ylpropanoic acid?
The canonical SMILES for 2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-4-ylpropanoic acid is CCC12CCC(=O)C=C1c1c(cc(OC(Cc3ccncc3)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-4-ylpropanoic acid?
The InChIKey is WWZKHEYDZSLWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c1-2-23-6-3-15(27)11-16(23)19-14(12-23)10-17(20(24)21(19)25)30-18(22(28)29)9-13-4-7-26-8-5-13/h4-5,7-8,10-11,18H,2-3,6,9,12H2,1H3,(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-4-ylpropanoic acid?
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-4-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-4-ylpropanoic acid is sourced from PubChem (CID 70517333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).