(E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one

C18H16F2O3 — CID 19541061

IUPAC(E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C18H16F2O3/c1-2-22-15-9-6-13(7-10-15)8-11-17(21)14-4-3-5-16(12-14)23-18(19)20/h3-12,18H,2H2,1H3/b11-8+
InChIKeyNTLXSXXEZZVVCV-DHZHZOJOSA-N
MW318.32 g/mol
LogP4.58
Rot. Bonds7

About (E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one

(E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 19541061) has the molecular formula C18H16F2O3 and a molecular weight of 318.32 g/mol. Its IUPAC name is (E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID19541061
Molecular FormulaC18H16F2O3
Molecular Weight318.32 g/mol
Exact Mass318.11
IUPAC Name(E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C18H16F2O3/c1-2-22-15-9-6-13(7-10-15)8-11-17(21)14-4-3-5-16(12-14)23-18(19)20/h3-12,18H,2H2,1H3/b11-8+
InChIKeyNTLXSXXEZZVVCV-DHZHZOJOSA-N
XLogP4.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 54.58
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-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814
(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542729
2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905786
N-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 8827445
1-[3-(difluoromethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 4795642
N-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858757
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75850114
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
3-(difluoromethoxy)-N'-(4-ethoxybenzoyl)benzohydrazide
CID 26187379
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542725

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one (CID 19541061) is (E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1.
What is the InChIKey of (E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is NTLXSXXEZZVVCV-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16F2O3/c1-2-22-15-9-6-13(7-10-15)8-11-17(21)14-4-3-5-16(12-14)23-18(19)20/h3-12,18H,2H2,1H3/b11-8+.
What are the key properties of (E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
(E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 318.32 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19541061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).