2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C20H19ClO4 — CID 139750919

IUPAC2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(Cl)cc1)CC2=O
InChIInChI=1S/C20H19ClO4/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,22-23H,8,10H2,1-2H3
InChIKeyXNRXTYVFCHVMMS-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.97
Rot. Bonds3

About 2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 139750919) has the molecular formula C20H19ClO4 and a molecular weight of 358.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID139750919
Molecular FormulaC20H19ClO4
Molecular Weight358.82 g/mol
Exact Mass358.10
IUPAC Name2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(Cl)cc1)CC2=O
InChIInChI=1S/C20H19ClO4/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,22-23H,8,10H2,1-2H3
InChIKeyXNRXTYVFCHVMMS-UHFFFAOYSA-N
XLogP4.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14259000
2-(4-bromophenyl)-7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 166172034
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 5275227
(2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608075
(2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 101480805
(2S)-5,7-dihydroxy-2-[4-hydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163072071
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,3-dihydrochromen-4-one
CID 11111496
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608077
5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 75604431
5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one
CID 155725234
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 71504671
(2S)-5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 163187535

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 139750919) is 2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(Cl)cc1)CC2=O.
What is the InChIKey of 2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is XNRXTYVFCHVMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO4/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,22-23H,8,10H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 358.82 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 139750919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).