(1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol

C20H20ClFO2 — CID 161034028

IUPAC(1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol
SMILESC/C(=C\c1ccc2c(c1)CC[C@@H]([C@H](C)O)O2)c1c(F)cccc1Cl
InChIInChI=1S/C20H20ClFO2/c1-12(20-16(21)4-3-5-17(20)22)10-14-6-8-19-15(11-14)7-9-18(24-19)13(2)23/h3-6,8,10-11,13,18,23H,7,9H2,1-2H3/b12-10+/t13-,18-/m0/s1
InChIKeyUAAAAXOCCQGMCX-HHSLDDNTSA-N
MW346.83 g/mol
LogP5.11
Rot. Bonds3

About (1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol

(1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol (PubChem CID 161034028) has the molecular formula C20H20ClFO2 and a molecular weight of 346.83 g/mol. Its IUPAC name is (1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol
PubChem CID161034028
Molecular FormulaC20H20ClFO2
Molecular Weight346.83 g/mol
Exact Mass346.11
IUPAC Name(1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol
SMILESC/C(=C\c1ccc2c(c1)CC[C@@H]([C@H](C)O)O2)c1c(F)cccc1Cl
InChIInChI=1S/C20H20ClFO2/c1-12(20-16(21)4-3-5-17(20)22)10-14-6-8-19-15(11-14)7-9-18(24-19)13(2)23/h3-6,8,10-11,13,18,23H,7,9H2,1-2H3/b12-10+/t13-,18-/m0/s1
InChIKeyUAAAAXOCCQGMCX-HHSLDDNTSA-N
XLogP5.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.83
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethanol
CID 129293239
(2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 144958312
2-[(1R)-1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione
CID 129293247
(1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine
CID 154311136
4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol
CID 144958484
3-[6-[2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 123843213
1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one
CID 144958523
2-[(1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione
CID 129305593
2-[(1R)-1-[(2S)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]isoindole-1,3-dione
CID 160556255
3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-fluoro-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 134265976
methyl 3-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 129278287
6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 144958348

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol?
The IUPAC name of (1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol (CID 161034028) is (1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol is C/C(=C\c1ccc2c(c1)CC[C@@H]([C@H](C)O)O2)c1c(F)cccc1Cl.
What is the InChIKey of (1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol?
The InChIKey is UAAAAXOCCQGMCX-HHSLDDNTSA-N. The full InChI is InChI=1S/C20H20ClFO2/c1-12(20-16(21)4-3-5-17(20)22)10-14-6-8-19-15(11-14)7-9-18(24-19)13(2)23/h3-6,8,10-11,13,18,23H,7,9H2,1-2H3/b12-10+/t13-,18-/m0/s1.
What are the key properties of (1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol?
(1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol has a molecular weight of 346.83 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol is sourced from PubChem (CID 161034028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).