(E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

C21H22O5 — CID 6479089

IUPAC(E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1CC(O)C(C)(C)O2
InChIInChI=1S/C21H22O5/c1-21(2)19(24)12-16-18(25-3)11-9-15(20(16)26-21)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+
InChIKeyBLZMHRPUJFCGIJ-UXBLZVDNSA-N
MW354.40 g/mol
LogP3.37
Rot. Bonds4

About (E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 6479089) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID6479089
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1CC(O)C(C)(C)O2
InChIInChI=1S/C21H22O5/c1-21(2)19(24)12-16-18(25-3)11-9-15(20(16)26-21)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+
InChIKeyBLZMHRPUJFCGIJ-UXBLZVDNSA-N
XLogP3.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(2S)-2,4-dimethoxy-2,3-dihydro-1-benzofuran-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 122398178
(E)-1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one
CID 163081269
1-[(3S)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]-3-phenylprop-2-en-1-one
CID 163081268
3-(4-hydroxyphenyl)-1-[(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-1-benzofuran-7-yl]prop-2-en-1-one
CID 162885380
1-[3,5-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 69473521
(E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-phenylprop-2-en-1-one
CID 42607597
1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201046
1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201265
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 141105091
(E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 142960816

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 6479089) is (E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c2c1CC(O)C(C)(C)O2.
What is the InChIKey of (E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is BLZMHRPUJFCGIJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H22O5/c1-21(2)19(24)12-16-18(25-3)11-9-15(20(16)26-21)17(23)10-6-13-4-7-14(22)8-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+.
What are the key properties of (E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 354.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6479089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).