(E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one

C21H18O4 — CID 142740676

IUPAC(E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc2ccccc2c(/C=C/C(=O)c2ccccc2O)c1OC
InChIInChI=1S/C21H18O4/c1-24-20-13-14-7-3-4-8-15(14)16(21(20)25-2)11-12-19(23)17-9-5-6-10-18(17)22/h3-13,22H,1-2H3/b12-11+
InChIKeyHJHNTHCLPXCKHN-VAWYXSNFSA-N
MW334.37 g/mol
LogP4.46
Rot. Bonds5

About (E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one

(E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 142740676) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is (E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID142740676
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name(E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1cc2ccccc2c(/C=C/C(=O)c2ccccc2O)c1OC
InChIInChI=1S/C21H18O4/c1-24-20-13-14-7-3-4-8-15(14)16(21(20)25-2)11-12-19(23)17-9-5-6-10-18(17)22/h3-13,22H,1-2H3/b12-11+
InChIKeyHJHNTHCLPXCKHN-VAWYXSNFSA-N
XLogP4.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.46
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)-1-(2-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 6080180
3-(5-bromo-2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 78163871
3-(2,6-dichloro-3,4,5-trimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 137379029
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid
CID 85102437
(NE)-N-[(2,3-dimethoxynaphthalen-1-yl)methylidene]hydroxylamine
CID 22397383
(E)-3-anthracen-9-yl-1-(2-bromophenyl)prop-2-en-1-one
CID 139080207
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689
propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate
CID 87118294
(E)-3-acridin-9-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 163359166
(E)-3-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 175493096

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 142740676) is (E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one is COc1cc2ccccc2c(/C=C/C(=O)c2ccccc2O)c1OC.
What is the InChIKey of (E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is HJHNTHCLPXCKHN-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H18O4/c1-24-20-13-14-7-3-4-8-15(14)16(21(20)25-2)11-12-19(23)17-9-5-6-10-18(17)22/h3-13,22H,1-2H3/b12-11+.
What are the key properties of (E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 334.37 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethoxynaphthalen-1-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 142740676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).