4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid

C36H31Cl4NO9 — CID 70387289

IUPAC4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid
SMILESCCCC12CCC(=O)C=C1c1c(cc(OC(C(N)=O)C(Oc3cc4c(c(Cl)c3Cl)C3=CC(=O)CCC3(CCC)C4=O)C(=O)O)c(Cl)c1Cl)C2=O
InChIInChI=1S/C36H31Cl4NO9/c1-3-7-35-9-5-15(42)11-19(35)23-17(31(35)44)13-21(25(37)27(23)39)49-29(33(41)46)30(34(47)48)50-22-14-18-24(28(40)26(22)38)20-12-16(43)6-10-36(20,8-4-2)32(18)45/h11-14,29-30H,3-10H2,1-2H3,(H2,41,46)(H,47,48)
InChIKeyQDECIZQNNVWBQW-UHFFFAOYSA-N
MW763.45 g/mol
LogP7.52
Rot. Bonds11

About 4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid

4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 70387289) has the molecular formula C36H31Cl4NO9 and a molecular weight of 763.45 g/mol. Its IUPAC name is 4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid
PubChem CID70387289
Molecular FormulaC36H31Cl4NO9
Molecular Weight763.45 g/mol
Exact Mass761.08
IUPAC Name4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid
SMILESCCCC12CCC(=O)C=C1c1c(cc(OC(C(N)=O)C(Oc3cc4c(c(Cl)c3Cl)C3=CC(=O)CCC3(CCC)C4=O)C(=O)O)c(Cl)c1Cl)C2=O
InChIInChI=1S/C36H31Cl4NO9/c1-3-7-35-9-5-15(42)11-19(35)23-17(31(35)44)13-21(25(37)27(23)39)49-29(33(41)46)30(34(47)48)50-22-14-18-24(28(40)26(22)38)20-12-16(43)6-10-36(20,8-4-2)32(18)45/h11-14,29-30H,3-10H2,1-2H3,(H2,41,46)(H,47,48)
InChIKeyQDECIZQNNVWBQW-UHFFFAOYSA-N
XLogP7.52
TPSA167.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.45
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]acetamide;2-[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]acetic acid
CID 70387287
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-5-hydroxy-4-oxopentanoic acid
CID 70517272
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-4-methoxybutanoic acid
CID 70517094
2-[(3,4-dichloro-8a-ethyl-6-oxo-8,9-dihydro-7H-fluoren-2-yl)oxy]-3-pyridin-4-ylpropanoic acid
CID 70517333
2-[(3,4-dichloro-6-oxo-8a-propyl-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]ethanimidamide
CID 21289571
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
2-[[(8aR)-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]-N'-methylethanimidamide;hydrochloride
CID 70438284
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-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl)oxy]-N-methylsulfonylacetamide
CID 14306607
2-[[(8aR)-9-acetyloxy-3,4-dichloro-6-oxo-8a-propyl-8,9-dihydro-7H-fluoren-2-yl]oxy]acetic acid
CID 22841135
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-7,8,9,10-tetrahydrophenanthren-2-yl)oxy]acetonitrile
CID 21289570

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid (CID 70387289) is 4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid is CCCC12CCC(=O)C=C1c1c(cc(OC(C(N)=O)C(Oc3cc4c(c(Cl)c3Cl)C3=CC(=O)CCC3(CCC)C4=O)C(=O)O)c(Cl)c1Cl)C2=O.
What is the InChIKey of 4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is QDECIZQNNVWBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Cl4NO9/c1-3-7-35-9-5-15(42)11-19(35)23-17(31(35)44)13-21(25(37)27(23)39)49-29(33(41)46)30(34(47)48)50-22-14-18-24(28(40)26(22)38)20-12-16(43)6-10-36(20,8-4-2)32(18)45/h11-14,29-30H,3-10H2,1-2H3,(H2,41,46)(H,47,48).
What are the key properties of 4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid?
4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 763.45 g/mol, XLogP of 7.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3-bis[(3,4-dichloro-6,9-dioxo-8a-propyl-7,8-dihydrofluoren-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 70387289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).