(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide

C16H13ClFNO2 — CID 91684714

IUPAC(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C16H13ClFNO2/c17-14-9-11(4-8-16(19)20)3-7-15(14)21-10-12-1-5-13(18)6-2-12/h1-9H,10H2,(H2,19,20)/b8-4+
InChIKeyZDKCWYLYPCSQFK-XBXARRHUSA-N
MW305.74 g/mol
LogP3.56
Rot. Bonds5

About (E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide

(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 91684714) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
PubChem CID91684714
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C16H13ClFNO2/c17-14-9-11(4-8-16(19)20)3-7-15(14)21-10-12-1-5-13(18)6-2-12/h1-9H,10H2,(H2,19,20)/b8-4+
InChIKeyZDKCWYLYPCSQFK-XBXARRHUSA-N
XLogP3.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 91685081
3-chloro-4-[(4-fluorophenyl)methoxy]benzamide
CID 91681954
(E)-3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]prop-2-enamide
CID 91685648
(E)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91684716
(Z)-3-[3-amino-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 82152628
(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684801
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
CID 91684850
(E)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 134717207
4-[(2-chloro-4-fluorophenoxy)methyl]benzamide
CID 27313029
prop-2-ynyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684865

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide (CID 91684714) is (E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide is NC(=O)/C=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of (E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is ZDKCWYLYPCSQFK-XBXARRHUSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c17-14-9-11(4-8-16(19)20)3-7-15(14)21-10-12-1-5-13(18)6-2-12/h1-9H,10H2,(H2,19,20)/b8-4+.
What are the key properties of (E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide?
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 305.74 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 91684714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).