4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol

C19H21ClFNO2 — CID 144958484

IUPAC4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol
SMILESC/C(=C\c1ccc(O)c(NCCC(C)O)c1)c1c(F)cccc1Cl
InChIInChI=1S/C19H21ClFNO2/c1-12(19-15(20)4-3-5-16(19)21)10-14-6-7-18(24)17(11-14)22-9-8-13(2)23/h3-7,10-11,13,22-24H,8-9H2,1-2H3/b12-10+
InChIKeyPGAOSCNNSAUUQT-ZRDIBKRKSA-N
MW349.83 g/mol
LogP4.93
Rot. Bonds6

About 4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol

4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol (PubChem CID 144958484) has the molecular formula C19H21ClFNO2 and a molecular weight of 349.83 g/mol. Its IUPAC name is 4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol.

Molecular Properties

Compound Name4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol
PubChem CID144958484
Molecular FormulaC19H21ClFNO2
Molecular Weight349.83 g/mol
Exact Mass349.12
IUPAC Name4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol
SMILESC/C(=C\c1ccc(O)c(NCCC(C)O)c1)c1c(F)cccc1Cl
InChIInChI=1S/C19H21ClFNO2/c1-12(19-15(20)4-3-5-16(19)21)10-14-6-7-18(24)17(11-14)22-9-8-13(2)23/h3-7,10-11,13,22-24H,8-9H2,1-2H3/b12-10+
InChIKeyPGAOSCNNSAUUQT-ZRDIBKRKSA-N
XLogP4.93
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-hydroxyphenyl]-N-(3-hydroxybutyl)-3-(trifluoromethyl)benzenesulfonamide
CID 144958481
(1S)-1-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-chromen-2-yl]ethanol
CID 161034028
4-(2-amino-4-chloro-5-fluoroanilino)butan-2-ol
CID 66077275
1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one
CID 144958523
(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
methyl 3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[[2-[(2R)-2-hydroxypropoxy]-5-methyl-3-pyridinyl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 134265983
4-(2-amino-6-chloroanilino)butan-2-ol
CID 64927863
3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
CID 96958757
4-(4-amino-2-fluoroanilino)butan-2-ol
CID 64928841
ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 118348712
4-(2-methylanilino)butan-2-ol
CID 112693026

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol?
The IUPAC name of 4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol (CID 144958484) is 4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol.
What is the SMILES notation for 4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol?
The canonical SMILES for 4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol is C/C(=C\c1ccc(O)c(NCCC(C)O)c1)c1c(F)cccc1Cl.
What is the InChIKey of 4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol?
The InChIKey is PGAOSCNNSAUUQT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H21ClFNO2/c1-12(19-15(20)4-3-5-16(19)21)10-14-6-7-18(24)17(11-14)22-9-8-13(2)23/h3-7,10-11,13,22-24H,8-9H2,1-2H3/b12-10+.
What are the key properties of 4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol?
4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol has a molecular weight of 349.83 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-(3-hydroxybutylamino)phenol is sourced from PubChem (CID 144958484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).