1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one

C16H17NO5 — CID 77443724

IUPAC1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCOCOc1cc(O)c(C(=O)C=Cc2ccc[nH]2)c(OC)c1
InChIInChI=1S/C16H17NO5/c1-20-10-22-12-8-14(19)16(15(9-12)21-2)13(18)6-5-11-4-3-7-17-11/h3-9,17,19H,10H2,1-2H3
InChIKeyNBRBHARPCWKWCB-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.61
Rot. Bonds7

About 1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one

1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 77443724) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID77443724
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCOCOc1cc(O)c(C(=O)C=Cc2ccc[nH]2)c(OC)c1
InChIInChI=1S/C16H17NO5/c1-20-10-22-12-8-14(19)16(15(9-12)21-2)13(18)6-5-11-4-3-7-17-11/h3-9,17,19H,10H2,1-2H3
InChIKeyNBRBHARPCWKWCB-UHFFFAOYSA-N
XLogP2.61
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]ethanone
CID 11195478
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
1-[2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 68935399
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
3-(2-ethylphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 162819524
1-[2-hydroxy-6-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 123861395
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160
3-(1,3-benzodioxol-5-yl)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]prop-2-en-1-one
CID 76771516
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 74110996
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 6440299
1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one
CID 53407496

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of 1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 77443724) is 1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one is COCOc1cc(O)c(C(=O)C=Cc2ccc[nH]2)c(OC)c1.
What is the InChIKey of 1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is NBRBHARPCWKWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-20-10-22-12-8-14(19)16(15(9-12)21-2)13(18)6-5-11-4-3-7-17-11/h3-9,17,19H,10H2,1-2H3.
What are the key properties of 1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 303.31 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-6-methoxy-4-(methoxymethoxy)phenyl]-3-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 77443724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).