(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

C21H20O4 — CID 66571956

IUPAC(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)c1
InChIInChI=1S/C21H20O4/c1-21(2)12-11-17-19(25-21)10-8-16(20(17)23)18(22)9-7-14-5-4-6-15(13-14)24-3/h4-13,23H,1-3H3/b9-7+
InChIKeyZXUXDRNFXNQOPS-VQHVLOKHSA-N
MW336.39 g/mol
LogP4.48
Rot. Bonds4

About (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 66571956) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID66571956
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)c1
InChIInChI=1S/C21H20O4/c1-21(2)12-11-17-19(25-21)10-8-16(20(17)23)18(22)9-7-14-5-4-6-15(13-14)24-3/h4-13,23H,1-3H3/b9-7+
InChIKeyZXUXDRNFXNQOPS-VQHVLOKHSA-N
XLogP4.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 71544850
1-(2,4-dihydroxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 53405565
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 85402242
1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 163042098
1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 73195975
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 85300645
(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 15293188
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (CID 66571956) is (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)c1.
What is the InChIKey of (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ZXUXDRNFXNQOPS-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H20O4/c1-21(2)12-11-17-19(25-21)10-8-16(20(17)23)18(22)9-7-14-5-4-6-15(13-14)24-3/h4-13,23H,1-3H3/b9-7+.
What are the key properties of (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 336.39 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 66571956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).