[4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid

C27H35N2O8P — CID 142080822

IUPAC[4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid
SMILESCCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCCN(O)C(=O)CC(=O)CP(C)(=O)O)ccc1-2
InChIInChI=1S/C27H35N2O8P/c1-4-28(5-2)12-14-37-21-8-10-23-22-9-7-20(16-24(22)27(32)25(23)17-21)36-13-6-11-29(33)26(31)15-19(30)18-38(3,34)35/h7-10,16-17,33H,4-6,11-15,18H2,1-3H3,(H,34,35)
InChIKeyHRKBILKQGYHMQC-UHFFFAOYSA-N
MW546.56 g/mol
LogP3.46
Rot. Bonds15

About [4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid

[4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid (PubChem CID 142080822) has the molecular formula C27H35N2O8P and a molecular weight of 546.56 g/mol. Its IUPAC name is [4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid.

Molecular Properties

Compound Name[4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid
PubChem CID142080822
Molecular FormulaC27H35N2O8P
Molecular Weight546.56 g/mol
Exact Mass546.21
IUPAC Name[4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid
SMILESCCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCCN(O)C(=O)CC(=O)CP(C)(=O)O)ccc1-2
InChIInChI=1S/C27H35N2O8P/c1-4-28(5-2)12-14-37-21-8-10-23-22-9-7-20(16-24(22)27(32)25(23)17-21)36-13-6-11-29(33)26(31)15-19(30)18-38(3,34)35/h7-10,16-17,33H,4-6,11-15,18H2,1-3H3,(H,34,35)
InChIKeyHRKBILKQGYHMQC-UHFFFAOYSA-N
XLogP3.46
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[2,7-bis[3-(diethylamino)propoxy]fluoren-9-ylidene]amino]urea
CID 3503046
N-[2,7-bis[2-(diethylamino)ethoxy]fluoren-9-ylidene]hydroxylamine chloride
CID 53346999
2,7-bis[5-(dipropylamino)pentoxy]fluoren-9-one
CID 154339493
3,5-bis[2-(diethylamino)ethoxy]fluoren-9-one
CID 19594761
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
3-[[6-[3-(diethylamino)propoxy]-9H-fluoren-2-yl]oxy]-N,N-diethylpropan-1-amine
CID 57439221
4-[2-(diethylamino)ethoxy]-2-ethylbenzoic acid
CID 69431703
7-[2-(diethylamino)ethoxy]-2,3-dihydrochromen-4-one
CID 141195372
methyl 2-(7-ethoxy-9-oxofluoren-2-yl)oxyacetate
CID 740385
3-[8-[3-(diethylamino)propoxy]-5,5-dioxodibenzothiophen-2-yl]oxy-N,N-diethylpropan-1-amine
CID 67163167
3,5-bis[4-(diethylamino)butoxy]fluoren-9-one
CID 19594755
1-[4-[2-(diethylamino)ethoxy]-2-hydroxyphenyl]ethanone
CID 24383

Frequently Asked Questions

What is the IUPAC name of [4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid?
The IUPAC name of [4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid (CID 142080822) is [4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid.
What is the SMILES notation for [4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid?
The canonical SMILES for [4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid is CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCCN(O)C(=O)CC(=O)CP(C)(=O)O)ccc1-2.
What is the InChIKey of [4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid?
The InChIKey is HRKBILKQGYHMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N2O8P/c1-4-28(5-2)12-14-37-21-8-10-23-22-9-7-20(16-24(22)27(32)25(23)17-21)36-13-6-11-29(33)26(31)15-19(30)18-38(3,34)35/h7-10,16-17,33H,4-6,11-15,18H2,1-3H3,(H,34,35).
What are the key properties of [4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid?
[4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid has a molecular weight of 546.56 g/mol, XLogP of 3.46, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[7-[2-(diethylamino)ethoxy]-9-oxofluoren-2-yl]oxypropyl-hydroxyamino]-2,4-dioxobutyl]-methylphosphinic acid is sourced from PubChem (CID 142080822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).