(3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol

C19H21ClN2O4 — CID 70916193

IUPAC(3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2cc([N+](=O)[O-])c(Cl)cc2[C@H](NCCc2ccccc2)[C@H]1O
InChIInChI=1S/C19H21ClN2O4/c1-19(2)18(23)17(21-9-8-12-6-4-3-5-7-12)13-10-14(20)15(22(24)25)11-16(13)26-19/h3-7,10-11,17-18,21,23H,8-9H2,1-2H3/t17-,18+/m0/s1
InChIKeyQPTWPJKWLKYFFL-ZWKOTPCHSA-N
MW376.84 g/mol
LogP3.65
Rot. Bonds5

About (3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol

(3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol (PubChem CID 70916193) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is (3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
PubChem CID70916193
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name(3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol
SMILESCC1(C)Oc2cc([N+](=O)[O-])c(Cl)cc2[C@H](NCCc2ccccc2)[C@H]1O
InChIInChI=1S/C19H21ClN2O4/c1-19(2)18(23)17(21-9-8-12-6-4-3-5-7-12)13-10-14(20)15(22(24)25)11-16(13)26-19/h3-7,10-11,17-18,21,23H,8-9H2,1-2H3/t17-,18+/m0/s1
InChIKeyQPTWPJKWLKYFFL-ZWKOTPCHSA-N
XLogP3.65
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol with MolForge

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Related Compounds

3-hydroxy-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromene-6-carboxylic acid
CID 46179086
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
[(3R,4S)-3-hydroxy-6-methoxy-2,2-dimethyl-7-nitro-3,4-dihydrochromen-4-yl]-(2-phenylethyl)carbamic acid
CID 68709308
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
(1S,2R)-8-chloro-3,3-dimethyl-1-(2-phenylethylamino)-1,2-dihydropyrano[3,2-f]quinolin-2-ol
CID 87323460
(3S,4R)-4-[(2-chloro-6-methylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(2-phenylethyl)-3,4-dihydrochromene-6-carboxamide
CID 54571220
(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
3-[3-[[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]amino]-2-phenylmethoxyprop-1-enoxy]prop-1-en-1-one
CID 54406632
(3R,4S)-2,2-dimethyl-4-(methylamino)-6-nitro-3,4-dihydrochromen-3-ol
CID 54298060

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol?
The IUPAC name of (3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol (CID 70916193) is (3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol is CC1(C)Oc2cc([N+](=O)[O-])c(Cl)cc2[C@H](NCCc2ccccc2)[C@H]1O.
What is the InChIKey of (3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol?
The InChIKey is QPTWPJKWLKYFFL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-19(2)18(23)17(21-9-8-12-6-4-3-5-7-12)13-10-14(20)15(22(24)25)11-16(13)26-19/h3-7,10-11,17-18,21,23H,8-9H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol?
(3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol has a molecular weight of 376.84 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-chloro-2,2-dimethyl-7-nitro-4-(2-phenylethylamino)-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 70916193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).