1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one

C19H18Cl2O3 — CID 4774258

IUPAC1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc(Cl)cc2Cl)ccc1OC(C)C
InChIInChI=1S/C19H18Cl2O3/c1-12(2)24-18-9-5-13(10-19(18)23-3)4-8-17(22)15-7-6-14(20)11-16(15)21/h4-12H,1-3H3
InChIKeyOYNJHBVEVMLVIP-UHFFFAOYSA-N
MW365.26 g/mol
LogP5.69
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one

1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 4774258) has the molecular formula C19H18Cl2O3 and a molecular weight of 365.26 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID4774258
Molecular FormulaC19H18Cl2O3
Molecular Weight365.26 g/mol
Exact Mass364.06
IUPAC Name1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccc(Cl)cc2Cl)ccc1OC(C)C
InChIInChI=1S/C19H18Cl2O3/c1-12(2)24-18-9-5-13(10-19(18)23-3)4-8-17(22)15-7-6-14(20)11-16(15)21/h4-12H,1-3H3
InChIKeyOYNJHBVEVMLVIP-UHFFFAOYSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.26
LogP ≤ 55.69
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

(4-chlorophenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19180914
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(E)-1-(4-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 122187514
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562914
N-(3-chloro-4-methoxyphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 4583429
1-(2,4-dichlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54371850
(E)-1-(2,4-dichlorophenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19564756
N-(2-benzoyl-4-chlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 4583304
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 43046863
(E)-3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562953
(E)-1-(2,4-dichlorophenyl)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19562933
(E)-1-(2,4-dichlorophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 46859145

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 4774258) is 1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2ccc(Cl)cc2Cl)ccc1OC(C)C.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is OYNJHBVEVMLVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O3/c1-12(2)24-18-9-5-13(10-19(18)23-3)4-8-17(22)15-7-6-14(20)11-16(15)21/h4-12H,1-3H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one?
1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 365.26 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4774258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).