(3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene

C21H17F3O3 — CID 130392084

IUPAC(3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene
SMILESCOc1cc2ccc3c(c2cc1OC)CC[C@@H](c1cc(F)c(F)cc1F)O3
InChIInChI=1S/C21H17F3O3/c1-25-20-7-11-3-5-18-12(13(11)9-21(20)26-2)4-6-19(27-18)14-8-16(23)17(24)10-15(14)22/h3,5,7-10,19H,4,6H2,1-2H3/t19-/m0/s1
InChIKeyBFFQBVQHAIDVRO-IBGZPJMESA-N
MW374.36 g/mol
LogP5.34
Rot. Bonds3

About (3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene

(3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene (PubChem CID 130392084) has the molecular formula C21H17F3O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is (3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene.

Molecular Properties

Compound Name(3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene
PubChem CID130392084
Molecular FormulaC21H17F3O3
Molecular Weight374.36 g/mol
Exact Mass374.11
IUPAC Name(3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene
SMILESCOc1cc2ccc3c(c2cc1OC)CC[C@@H](c1cc(F)c(F)cc1F)O3
InChIInChI=1S/C21H17F3O3/c1-25-20-7-11-3-5-18-12(13(11)9-21(20)26-2)4-6-19(27-18)14-8-16(23)17(24)10-15(14)22/h3,5,7-10,19H,4,6H2,1-2H3/t19-/m0/s1
InChIKeyBFFQBVQHAIDVRO-IBGZPJMESA-N
XLogP5.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
CID 166887958
(3S)-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene
CID 130392127
9-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene;methanamine
CID 145071217
8,9-dimethoxy-3-methyl-2-nitro-2,3-dihydro-1H-benzo[f]chromene
CID 145071214
(2S,3R)-2-amino-9-ethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene-8-carbonitrile
CID 166887651
3-(2,4-difluorophenyl)-8,9-dimethoxy-2-nitro-3H-benzo[f]chromene;ethane
CID 145071205
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromene
CID 13045742
(2S,3R)-8-bromo-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
CID 130385242
8,9-dimethoxy-1,2,3,4-tetrahydrobenzo[f]quinolin-2-amine;ethane;1,2,4-trifluorobenzene
CID 145071201
2-(2,3-dihydro-1H-benzo[f]chromen-3-yl)benzoic acid
CID 56687022
1,2-difluoro-4,5-dimethoxybenzene
CID 853175
[(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11439167

Frequently Asked Questions

What is the IUPAC name of (3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene?
The IUPAC name of (3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene (CID 130392084) is (3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene.
What is the SMILES notation for (3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene?
The canonical SMILES for (3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene is COc1cc2ccc3c(c2cc1OC)CC[C@@H](c1cc(F)c(F)cc1F)O3.
What is the InChIKey of (3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene?
The InChIKey is BFFQBVQHAIDVRO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17F3O3/c1-25-20-7-11-3-5-18-12(13(11)9-21(20)26-2)4-6-19(27-18)14-8-16(23)17(24)10-15(14)22/h3,5,7-10,19H,4,6H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene?
(3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene has a molecular weight of 374.36 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8,9-dimethoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene is sourced from PubChem (CID 130392084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).