1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one

C16H12Cl2O3 — CID 1477571

IUPAC1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one
SMILESO=C(C=CO)c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H12Cl2O3/c17-13-5-4-12(15(18)9-13)10-21-14-3-1-2-11(8-14)16(20)6-7-19/h1-9,19H,10H2
InChIKeyDAQRGWSMQMXBNX-UHFFFAOYSA-N
MW323.18 g/mol
LogP4.83
Rot. Bonds5

About 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one

1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one (PubChem CID 1477571) has the molecular formula C16H12Cl2O3 and a molecular weight of 323.18 g/mol. Its IUPAC name is 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one
PubChem CID1477571
Molecular FormulaC16H12Cl2O3
Molecular Weight323.18 g/mol
Exact Mass322.02
IUPAC Name1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one
SMILESO=C(C=CO)c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H12Cl2O3/c17-13-5-4-12(15(18)9-13)10-21-14-3-1-2-11(8-14)16(20)6-7-19/h1-9,19H,10H2
InChIKeyDAQRGWSMQMXBNX-UHFFFAOYSA-N
XLogP4.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-(4-methylanilino)prop-2-en-1-one
CID 3681589
3-[(4-chlorophenyl)methoxyimino]-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]propan-1-one
CID 3739562
ethyl (E)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685540
(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methanone
CID 3914147
(3Z)-1-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-[(2,4-dichlorophenyl)methoxyimino]propan-1-one
CID 6111445
2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane
CID 142024078
methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate
CID 123685242
3-[(2-chlorophenyl)methoxy]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 100749292
(2,4-dichlorophenyl)methyl 2-(3-aminophenoxy)acetate
CID 61321528
3-(2,4-dichlorophenyl)-1-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69216639
3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 78541367
(E)-3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 7784056

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one?
The IUPAC name of 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one (CID 1477571) is 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one?
The canonical SMILES for 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one is O=C(C=CO)c1cccc(OCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one?
The InChIKey is DAQRGWSMQMXBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O3/c17-13-5-4-12(15(18)9-13)10-21-14-3-1-2-11(8-14)16(20)6-7-19/h1-9,19H,10H2.
What are the key properties of 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one?
1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one has a molecular weight of 323.18 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 1477571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).