(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one

C21H24O5 — CID 10871981

IUPAC(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
SMILESC=CC[C@H](C(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H24O5/c1-6-7-16(14-8-10-17(23-2)19(12-14)25-4)21(22)15-9-11-18(24-3)20(13-15)26-5/h6,8-13,16H,1,7H2,2-5H3/t16-/m0/s1
InChIKeyFOFKIILWFMORRZ-INIZCTEOSA-N
MW356.42 g/mol
LogP4.26
Rot. Bonds9

About (2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one

(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one (PubChem CID 10871981) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one.

Molecular Properties

Compound Name(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
PubChem CID10871981
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
SMILESC=CC[C@H](C(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H24O5/c1-6-7-16(14-8-10-17(23-2)19(12-14)25-4)21(22)15-9-11-18(24-3)20(13-15)26-5/h6,8-13,16H,1,7H2,2-5H3/t16-/m0/s1
InChIKeyFOFKIILWFMORRZ-INIZCTEOSA-N
XLogP4.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 11035669
(2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one
CID 100985396
1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
CID 10981602
(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312
1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one
CID 162941342
1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one
CID 159731086
3-amino-2-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
CID 174884025
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenyl)propan-1-one
CID 51136382
2-[bis(prop-2-enyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
CID 82345091
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420
2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
CID 19388505

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one?
The IUPAC name of (2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one (CID 10871981) is (2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one.
What is the SMILES notation for (2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one?
The canonical SMILES for (2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one is C=CC[C@H](C(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one?
The InChIKey is FOFKIILWFMORRZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24O5/c1-6-7-16(14-8-10-17(23-2)19(12-14)25-4)21(22)15-9-11-18(24-3)20(13-15)26-5/h6,8-13,16H,1,7H2,2-5H3/t16-/m0/s1.
What are the key properties of (2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one?
(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one has a molecular weight of 356.42 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one is sourced from PubChem (CID 10871981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).