[(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate

C20H26NO8P — CID 23659682

IUPAC[(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate
SMILESCC(C)OP(=O)(OC(C)C)[C@@H](CCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccco1
InChIInChI=1S/C20H26NO8P/c1-14(2)28-30(25,29-15(3)4)19(18-6-5-12-26-18)11-13-27-20(22)16-7-9-17(10-8-16)21(23)24/h5-10,12,14-15,19H,11,13H2,1-4H3/t19-/m0/s1
InChIKeyZFHPEFNAQHZHEB-IBGZPJMESA-N
MW439.40 g/mol
LogP5.52
Rot. Bonds11

About [(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate

[(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate (PubChem CID 23659682) has the molecular formula C20H26NO8P and a molecular weight of 439.40 g/mol. Its IUPAC name is [(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate
PubChem CID23659682
Molecular FormulaC20H26NO8P
Molecular Weight439.40 g/mol
Exact Mass439.14
IUPAC Name[(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate
SMILESCC(C)OP(=O)(OC(C)C)[C@@H](CCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccco1
InChIInChI=1S/C20H26NO8P/c1-14(2)28-30(25,29-15(3)4)19(18-6-5-12-26-18)11-13-27-20(22)16-7-9-17(10-8-16)21(23)24/h5-10,12,14-15,19H,11,13H2,1-4H3/t19-/m0/s1
InChIKeyZFHPEFNAQHZHEB-IBGZPJMESA-N
XLogP5.52
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 1118991
5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778
3-methylbutyl 3-nitrobenzoate
CID 14027693
[1,2-bis(furan-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 71473178
2-methoxyethyl 3-(4-nitrobenzoyl)oxybenzoate
CID 17170803
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
2-cyanoethyl 4-nitrobenzoate
CID 71397538
5,6-dihydroxyhexyl 4-nitrobenzoate
CID 66963504
[(1S)-2-[(R)-acetyloxy(furan-2-yl)methyl]-1-(furan-2-yl)-3-(4-nitrophenyl)-3-oxopropyl] acetate
CID 139246576
[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 5219766
4-iodobutyl 4-nitrobenzoate
CID 11416781

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate?
The IUPAC name of [(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate (CID 23659682) is [(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate.
What is the SMILES notation for [(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate?
The canonical SMILES for [(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate is CC(C)OP(=O)(OC(C)C)[C@@H](CCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccco1.
What is the InChIKey of [(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate?
The InChIKey is ZFHPEFNAQHZHEB-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26NO8P/c1-14(2)28-30(25,29-15(3)4)19(18-6-5-12-26-18)11-13-27-20(22)16-7-9-17(10-8-16)21(23)24/h5-10,12,14-15,19H,11,13H2,1-4H3/t19-/m0/s1.
What are the key properties of [(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate?
[(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate has a molecular weight of 439.40 g/mol, XLogP of 5.52, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-di(propan-2-yloxy)phosphoryl-3-(furan-2-yl)propyl] 4-nitrobenzoate is sourced from PubChem (CID 23659682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).