[(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate

C21H26N2O7 — CID 18644292

IUPAC[(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate
SMILESCCCCOC1=CC(=O)N([C@H]2c3cc([N+](=O)[O-])ccc3OC(C)(C)[C@@H]2OC(C)=O)C1
InChIInChI=1S/C21H26N2O7/c1-5-6-9-28-15-11-18(25)22(12-15)19-16-10-14(23(26)27)7-8-17(16)30-21(3,4)20(19)29-13(2)24/h7-8,10-11,19-20H,5-6,9,12H2,1-4H3/t19-,20+/m0/s1
InChIKeyVXRQCSIPQPYJJV-VQTJNVASSA-N
MW418.45 g/mol
LogP3.28
Rot. Bonds7

About [(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate

[(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate (PubChem CID 18644292) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is [(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate
PubChem CID18644292
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name[(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate
SMILESCCCCOC1=CC(=O)N([C@H]2c3cc([N+](=O)[O-])ccc3OC(C)(C)[C@@H]2OC(C)=O)C1
InChIInChI=1S/C21H26N2O7/c1-5-6-9-28-15-11-18(25)22(12-15)19-16-10-14(23(26)27)7-8-17(16)30-21(3,4)20(19)29-13(2)24/h7-8,10-11,19-20H,5-6,9,12H2,1-4H3/t19-,20+/m0/s1
InChIKeyVXRQCSIPQPYJJV-VQTJNVASSA-N
XLogP3.28
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S)-2,2-dimethyl-6-nitro-4-(5-oxo-3-prop-2-enoxy-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate
CID 18644285
[6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19982657
[(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate
CID 67924160
(2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile
CID 18644276
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 15007591
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 18644256
(3S,4R)-4-(2,5-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 13222981
(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 70617911
(3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 67924149
[2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate
CID 67821401
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620048
3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromene-4-carboxamide
CID 19939968

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate (CID 18644292) is [(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate is CCCCOC1=CC(=O)N([C@H]2c3cc([N+](=O)[O-])ccc3OC(C)(C)[C@@H]2OC(C)=O)C1.
What is the InChIKey of [(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is VXRQCSIPQPYJJV-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-5-6-9-28-15-11-18(25)22(12-15)19-16-10-14(23(26)27)7-8-17(16)30-21(3,4)20(19)29-13(2)24/h7-8,10-11,19-20H,5-6,9,12H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of [(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate?
[(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 418.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(3-butoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 18644292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).