3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one

C21H21ClO3 — CID 54683990

IUPAC3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one
SMILESCCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H21ClO3/c1-2-5-16(15-10-8-14(9-11-15)12-13-22)19-20(23)17-6-3-4-7-18(17)25-21(19)24/h3-4,6-11,16,23H,2,5,12-13H2,1H3
InChIKeyXEBSDNCEYSPGIU-UHFFFAOYSA-N
MW356.85 g/mol
LogP5.21
Rot. Bonds6

About 3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one

3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one (PubChem CID 54683990) has the molecular formula C21H21ClO3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one
PubChem CID54683990
Molecular FormulaC21H21ClO3
Molecular Weight356.85 g/mol
Exact Mass356.12
IUPAC Name3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one
SMILESCCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C21H21ClO3/c1-2-5-16(15-10-8-14(9-11-15)12-13-22)19-20(23)17-6-3-4-7-18(17)25-21(19)24/h3-4,6-11,16,23H,2,5,12-13H2,1H3
InChIKeyXEBSDNCEYSPGIU-UHFFFAOYSA-N
XLogP5.21
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.85
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Warfarin
CID 54678486
Phenprocoumon
CID 54680692
Coumatetralyl
CID 54678504
(+-)-Coumachlor
CID 54682651
Difenacoum
CID 54676884
(S)-Warfarin
CID 54688261
(R)-Warfarin
CID 54684598
S,R-Warfarin alcohol
CID 54723704
3,3'-(4-Isopropylbenzylidene)bis(4-hydroxycoumarin)
CID 54677783
4-Hydroxy-3-benzylcoumarin
CID 54686112
R,S-Warfarin alcohol
CID 54736486
2H-1-Benzopyran-2-one, 3,3'-butylidenebis(4-hydroxy-
CID 54703981

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one (CID 54683990) is 3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one is CCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one?
The InChIKey is XEBSDNCEYSPGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO3/c1-2-5-16(15-10-8-14(9-11-15)12-13-22)19-20(23)17-6-3-4-7-18(17)25-21(19)24/h3-4,6-11,16,23H,2,5,12-13H2,1H3.
What are the key properties of 3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one?
3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one has a molecular weight of 356.85 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2-chloroethyl)phenyl]butyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54683990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).