(2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate

C17H14FNO4 — CID 18276162

IUPAC(2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCOc1ccc(C(N)=O)c(OC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C17H14FNO4/c1-22-13-7-8-14(17(19)21)15(10-13)23-16(20)9-4-11-2-5-12(18)6-3-11/h2-10H,1H3,(H2,19,21)/b9-4+
InChIKeyOSKQIVZJHBEHDH-RUDMXATFSA-N
MW315.30 g/mol
LogP2.55
Rot. Bonds5

About (2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate

(2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 18276162) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is (2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID18276162
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name(2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCOc1ccc(C(N)=O)c(OC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C17H14FNO4/c1-22-13-7-8-14(17(19)21)15(10-13)23-16(20)9-4-11-2-5-12(18)6-3-11/h2-10H,1H3,(H2,19,21)/b9-4+
InChIKeyOSKQIVZJHBEHDH-RUDMXATFSA-N
XLogP2.55
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
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

(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 918141
[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144703857
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
(4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917954
(4-chloro-3-methylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 917955
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4008524

Frequently Asked Questions

What is the IUPAC name of (2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate (CID 18276162) is (2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate is COc1ccc(C(N)=O)c(OC(=O)/C=C/c2ccc(F)cc2)c1.
What is the InChIKey of (2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is OSKQIVZJHBEHDH-RUDMXATFSA-N. The full InChI is InChI=1S/C17H14FNO4/c1-22-13-7-8-14(17(19)21)15(10-13)23-16(20)9-4-11-2-5-12(18)6-3-11/h2-10H,1H3,(H2,19,21)/b9-4+.
What are the key properties of (2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate?
(2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 315.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyl-5-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 18276162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).