prop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate

C25H28FNO5 — CID 89295306

IUPACprop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate
SMILESC=C(C)OC(=O)c1cc(F)c(C)c(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)OC)c1
InChIInChI=1S/C25H28FNO5/c1-14(2)32-23(29)17-11-19(15(3)21(26)12-17)18-9-8-16(10-20(18)24(30)31-7)22(28)27-13-25(4,5)6/h8-12H,1,13H2,2-7H3,(H,27,28)
InChIKeyRQHBQKQBNLMIOX-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.05
Rot. Bonds6

About prop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate

prop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate (PubChem CID 89295306) has the molecular formula C25H28FNO5 and a molecular weight of 441.50 g/mol. Its IUPAC name is prop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Nameprop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate
PubChem CID89295306
Molecular FormulaC25H28FNO5
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Nameprop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate
SMILESC=C(C)OC(=O)c1cc(F)c(C)c(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)OC)c1
InChIInChI=1S/C25H28FNO5/c1-14(2)32-23(29)17-11-19(15(3)21(26)12-17)18-9-8-16(10-20(18)24(30)31-7)22(28)27-13-25(4,5)6/h8-12H,1,13H2,2-7H3,(H,27,28)
InChIKeyRQHBQKQBNLMIOX-UHFFFAOYSA-N
XLogP5.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate?
The IUPAC name of prop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate (CID 89295306) is prop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate.
What is the SMILES notation for prop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate?
The canonical SMILES for prop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate is C=C(C)OC(=O)c1cc(F)c(C)c(-c2ccc(C(=O)NCC(C)(C)C)cc2C(=O)OC)c1.
What is the InChIKey of prop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate?
The InChIKey is RQHBQKQBNLMIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO5/c1-14(2)32-23(29)17-11-19(15(3)21(26)12-17)18-9-8-16(10-20(18)24(30)31-7)22(28)27-13-25(4,5)6/h8-12H,1,13H2,2-7H3,(H,27,28).
What are the key properties of prop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate?
prop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate has a molecular weight of 441.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxycarbonylphenyl]-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 89295306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).