(Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one

C19H16Cl2N2O3 — CID 17021817

IUPAC(Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C\c2ccc(COc3ccc(Cl)c(Cl)c3)o2)cnn1C
InChIInChI=1S/C19H16Cl2N2O3/c1-12-16(10-22-23(12)2)19(24)8-6-13-3-4-15(26-13)11-25-14-5-7-17(20)18(21)9-14/h3-10H,11H2,1-2H3/b8-6-
InChIKeyNDBIOBJZSNPPHT-VURMDHGXSA-N
MW391.25 g/mol
LogP5.10
Rot. Bonds6

About (Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one

(Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 17021817) has the molecular formula C19H16Cl2N2O3 and a molecular weight of 391.25 g/mol. Its IUPAC name is (Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID17021817
Molecular FormulaC19H16Cl2N2O3
Molecular Weight391.25 g/mol
Exact Mass390.05
IUPAC Name(Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C\c2ccc(COc3ccc(Cl)c(Cl)c3)o2)cnn1C
InChIInChI=1S/C19H16Cl2N2O3/c1-12-16(10-22-23(12)2)19(24)8-6-13-3-4-15(26-13)11-25-14-5-7-17(20)18(21)9-14/h3-10H,11H2,1-2H3/b8-6-
InChIKeyNDBIOBJZSNPPHT-VURMDHGXSA-N
XLogP5.10
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 17021817) is (Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one is Cc1c(C(=O)/C=C\c2ccc(COc3ccc(Cl)c(Cl)c3)o2)cnn1C.
What is the InChIKey of (Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is NDBIOBJZSNPPHT-VURMDHGXSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3/c1-12-16(10-22-23(12)2)19(24)8-6-13-3-4-15(26-13)11-25-14-5-7-17(20)18(21)9-14/h3-10H,11H2,1-2H3/b8-6-.
What are the key properties of (Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
(Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 391.25 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 17021817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).