3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid

C20H22N2O6 — CID 46179086

IUPAC3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid
SMILESCC1(C)Oc2cc([N+](=O)[O-])c(C(=O)O)cc2C(NCCc2ccccc2)C1O
InChIInChI=1S/C20H22N2O6/c1-20(2)18(23)17(21-9-8-12-6-4-3-5-7-12)14-10-13(19(24)25)15(22(26)27)11-16(14)28-20/h3-7,10-11,17-18,21,23H,8-9H2,1-2H3,(H,24,25)
InChIKeyADIHUGHRADOSSN-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.70
Rot. Bonds6

About 3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid

3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid (PubChem CID 46179086) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid
PubChem CID46179086
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid
SMILESCC1(C)Oc2cc([N+](=O)[O-])c(C(=O)O)cc2C(NCCc2ccccc2)C1O
InChIInChI=1S/C20H22N2O6/c1-20(2)18(23)17(21-9-8-12-6-4-3-5-7-12)14-10-13(19(24)25)15(22(26)27)11-16(14)28-20/h3-7,10-11,17-18,21,23H,8-9H2,1-2H3,(H,24,25)
InChIKeyADIHUGHRADOSSN-UHFFFAOYSA-N
XLogP2.70
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
CID 70916193
2,2-dimethyl-6-nitro-4-(2-phenylethylamino)-5-(trifluoromethyl)-3,4-dihydrochromen-3-ol
CID 46179173
(8R)-7,7-dimethyl-9-(2-phenylethylamino)-8,9-dihydropyrano[2,3-g]quinoxalin-8-ol
CID 143110134
7-bromo-6-methoxy-2,2-dimethyl-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
CID 46178927
1-[4-[2-[(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethyl]phenyl]-3-phenylurea
CID 10183529
[(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid
CID 68709308
benzyl (2S)-2-[[(3S,4R)-6-amino-3-hydroxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 162058670
N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide
CID 10140155
N-[(3R,4S)-3-hydroxy-2,2,4-trimethyl-7-nitro-3,4-dihydrochromen-6-yl]-2-(4-methylphenyl)acetamide
CID 59057363
(3R,4S)-7-(dimethylamino)-4-[2-(4-fluorophenyl)ethylamino]-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 11749774
6-bromo-2,2-dimethyl-7-nitro-3,4-dihydrochromen-3-ol;ethene;2-phenylethanamine
CID 143093981
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid?
The IUPAC name of 3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid (CID 46179086) is 3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid is CC1(C)Oc2cc([N+](=O)[O-])c(C(=O)O)cc2C(NCCc2ccccc2)C1O.
What is the InChIKey of 3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid?
The InChIKey is ADIHUGHRADOSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-20(2)18(23)17(21-9-8-12-6-4-3-5-7-12)14-10-13(19(24)25)15(22(26)27)11-16(14)28-20/h3-7,10-11,17-18,21,23H,8-9H2,1-2H3,(H,24,25).
What are the key properties of 3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid?
3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid has a molecular weight of 386.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid is sourced from PubChem (CID 46179086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).