(3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate

C17H12F2O4 — CID 18993852

IUPAC(3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate
SMILESC/C=C/C(=O)Oc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H12F2O4/c1-2-3-16(20)22-12-6-4-11(5-7-12)17(21)23-13-8-9-14(18)15(19)10-13/h2-10H,1H3/b3-2+
InChIKeyOEGHXVHOBJWCIK-NSCUHMNNSA-N
MW318.28 g/mol
LogP3.67
Rot. Bonds4

About (3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate

(3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate (PubChem CID 18993852) has the molecular formula C17H12F2O4 and a molecular weight of 318.28 g/mol. Its IUPAC name is (3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate
PubChem CID18993852
Molecular FormulaC17H12F2O4
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name(3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate
SMILESC/C=C/C(=O)Oc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C17H12F2O4/c1-2-3-16(20)22-12-6-4-11(5-7-12)17(21)23-13-8-9-14(18)15(19)10-13/h2-10H,1H3/b3-2+
InChIKeyOEGHXVHOBJWCIK-NSCUHMNNSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
[4-[4-[(E)-but-2-enoyl]oxybenzoyl]phenyl] (E)-but-2-enoate
CID 6263942
(4-chloro-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993850
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
(Z)-2-(3,4-difluorophenoxy)but-2-enoic acid
CID 90001858
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858
(3,4,5-trifluorophenyl) 4-[(E)-undec-2-enoyl]oxybenzoate
CID 18993843
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
(3,4-dichlorophenyl) (E)-but-2-enoate
CID 12664415
(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate
CID 8751807
(4-fluorophenyl) 4-[(E)-but-2-enoxy]benzoate
CID 67806793
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate?
The IUPAC name of (3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate (CID 18993852) is (3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate.
What is the SMILES notation for (3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate?
The canonical SMILES for (3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate is C/C=C/C(=O)Oc1ccc(C(=O)Oc2ccc(F)c(F)c2)cc1.
What is the InChIKey of (3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate?
The InChIKey is OEGHXVHOBJWCIK-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H12F2O4/c1-2-3-16(20)22-12-6-4-11(5-7-12)17(21)23-13-8-9-14(18)15(19)10-13/h2-10H,1H3/b3-2+.
What are the key properties of (3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate?
(3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate has a molecular weight of 318.28 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate is sourced from PubChem (CID 18993852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).