methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate

C23H24FNO3 — CID 130207624

IUPACmethyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate
SMILESCCC#CCC(Cc1ccc(C(=O)OC)cc1)C(=O)Nc1ccc(C)cc1F
InChIInChI=1S/C23H24FNO3/c1-4-5-6-7-19(15-17-9-11-18(12-10-17)23(27)28-3)22(26)25-21-13-8-16(2)14-20(21)24/h8-14,19H,4,7,15H2,1-3H3,(H,25,26)
InChIKeyBYKXHYMBEBNOHX-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.52
Rot. Bonds6

About methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate

methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate (PubChem CID 130207624) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate
PubChem CID130207624
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Namemethyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate
SMILESCCC#CCC(Cc1ccc(C(=O)OC)cc1)C(=O)Nc1ccc(C)cc1F
InChIInChI=1S/C23H24FNO3/c1-4-5-6-7-19(15-17-9-11-18(12-10-17)23(27)28-3)22(26)25-21-13-8-16(2)14-20(21)24/h8-14,19H,4,7,15H2,1-3H3,(H,25,26)
InChIKeyBYKXHYMBEBNOHX-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate with MolForge

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Related Compounds

methyl 4-[(2-fluoro-4-methylphenyl)carbamoyl]benzoate
CID 26522804
methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate
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2-ethyl-N-(2-fluoro-4-methylphenyl)pentanamide
CID 145282464
methyl 4-[2-[[4-(1-benzofuran-2-yl)-2-fluorophenyl]carbamoyl]pentyl]benzoate
CID 67766146
1-(2,3-dimethylpentyl)-3-(2-fluoro-4-methylphenyl)urea
CID 144685819
methyl 5-methyl-2-(2-propylpentanoylamino)benzoate
CID 82989755
2-amino-N-(2-fluoro-4-methylphenyl)pentanamide
CID 43650206
(2R)-2-amino-N-(2-fluoro-4-methylphenyl)pentanamide
CID 93255538
methyl 3-amino-4-(2-ethylbutanoylamino)benzoate
CID 110481379
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61199980
1-[2-(diethylamino)propyl]-3-(2-fluoro-4-methylphenyl)urea
CID 47032291
methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate
CID 134272989

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate?
The IUPAC name of methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate (CID 130207624) is methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate?
The canonical SMILES for methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate is CCC#CCC(Cc1ccc(C(=O)OC)cc1)C(=O)Nc1ccc(C)cc1F.
What is the InChIKey of methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate?
The InChIKey is BYKXHYMBEBNOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-4-5-6-7-19(15-17-9-11-18(12-10-17)23(27)28-3)22(26)25-21-13-8-16(2)14-20(21)24/h8-14,19H,4,7,15H2,1-3H3,(H,25,26).
What are the key properties of methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate?
methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate has a molecular weight of 381.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-fluoro-4-methylphenyl)carbamoyl]hept-4-ynyl]benzoate is sourced from PubChem (CID 130207624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).