3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one

C21H17ClO3 — CID 5042284

IUPAC3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc3ccccc3c2)cc(Cl)c1OC
InChIInChI=1S/C21H17ClO3/c1-24-20-12-14(11-18(22)21(20)25-2)7-10-19(23)17-9-8-15-5-3-4-6-16(15)13-17/h3-13H,1-2H3
InChIKeyFENLVBNHYJPVDC-UHFFFAOYSA-N
MW352.82 g/mol
LogP5.41
Rot. Bonds5

About 3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one

3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 5042284) has the molecular formula C21H17ClO3 and a molecular weight of 352.82 g/mol. Its IUPAC name is 3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
PubChem CID5042284
Molecular FormulaC21H17ClO3
Molecular Weight352.82 g/mol
Exact Mass352.09
IUPAC Name3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc3ccccc3c2)cc(Cl)c1OC
InChIInChI=1S/C21H17ClO3/c1-24-20-12-14(11-18(22)21(20)25-2)7-10-19(23)17-9-8-15-5-3-4-6-16(15)13-17/h3-13H,1-2H3
InChIKeyFENLVBNHYJPVDC-UHFFFAOYSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 6218970
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
(E)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561137
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
2-[3-[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9448861
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(3-chloro-4-hydroxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 52771858
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one (CID 5042284) is 3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one is COc1cc(C=CC(=O)c2ccc3ccccc3c2)cc(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is FENLVBNHYJPVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO3/c1-24-20-12-14(11-18(22)21(20)25-2)7-10-19(23)17-9-8-15-5-3-4-6-16(15)13-17/h3-13H,1-2H3.
What are the key properties of 3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one?
3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 352.82 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 5042284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).