1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one

C21H20O4 — CID 73195975

IUPAC1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
SMILESCOc1c2c(cc(O)c1C(=O)C=Cc1ccccc1)OC(C)(C)C=C2
InChIInChI=1S/C21H20O4/c1-21(2)12-11-15-18(25-21)13-17(23)19(20(15)24-3)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3
InChIKeyMUPBTLMABJJBPD-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.48
Rot. Bonds4

About 1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one

1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one (PubChem CID 73195975) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
PubChem CID73195975
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
SMILESCOc1c2c(cc(O)c1C(=O)C=Cc1ccccc1)OC(C)(C)C=C2
InChIInChI=1S/C21H20O4/c1-21(2)12-11-15-18(25-21)13-17(23)19(20(15)24-3)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3
InChIKeyMUPBTLMABJJBPD-UHFFFAOYSA-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

methyl 7-hydroxy-5-methoxy-2,2-dimethylchromene-6-carboxylate
CID 166070185
1-[7-hydroxy-5-methoxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]-3-phenylprop-2-en-1-one
CID 5256732
1-(5,8-dihydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 85402242
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 66571956
1-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)ethanone
CID 66573258
(E)-1-[(2S)-5-hydroxy-7-methoxy-2-methyl-1,3-benzodioxol-4-yl]-3-phenylprop-2-en-1-one
CID 163193742
phenyl 3-bromo-4-[3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate
CID 175077119
phenyl 3-bromo-4-[(E)-3-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-oxoprop-1-enyl]benzoate
CID 175077118
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 15293188
(E)-N-[1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl]-3-phenylprop-2-enamide
CID 73333328

Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one (CID 73195975) is 1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one is COc1c2c(cc(O)c1C(=O)C=Cc1ccccc1)OC(C)(C)C=C2.
What is the InChIKey of 1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one?
The InChIKey is MUPBTLMABJJBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-21(2)12-11-15-18(25-21)13-17(23)19(20(15)24-3)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3.
What are the key properties of 1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one?
1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-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 1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 73195975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).