methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate

C22H25NO3 — CID 44592724

IUPACmethyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate
SMILESC=C(CCCC)[C@@H](NC(=O)c1ccc(C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-4-5-9-16(2)20(17-10-7-6-8-11-17)23-21(24)18-12-14-19(15-13-18)22(25)26-3/h6-8,10-15,20H,2,4-5,9H2,1,3H3,(H,23,24)/t20-/m1/s1
InChIKeyNYQRGALYOAMADP-HXUWFJFHSA-N
MW351.45 g/mol
LogP4.69
Rot. Bonds8

About methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate

methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate (PubChem CID 44592724) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate
PubChem CID44592724
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namemethyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate
SMILESC=C(CCCC)[C@@H](NC(=O)c1ccc(C(=O)OC)cc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-4-5-9-16(2)20(17-10-7-6-8-11-17)23-21(24)18-12-14-19(15-13-18)22(25)26-3/h6-8,10-15,20H,2,4-5,9H2,1,3H3,(H,23,24)/t20-/m1/s1
InChIKeyNYQRGALYOAMADP-HXUWFJFHSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate (CID 44592724) is methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate is C=C(CCCC)[C@@H](NC(=O)c1ccc(C(=O)OC)cc1)c1ccccc1.
What is the InChIKey of methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate?
The InChIKey is NYQRGALYOAMADP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-5-9-16(2)20(17-10-7-6-8-11-17)23-21(24)18-12-14-19(15-13-18)22(25)26-3/h6-8,10-15,20H,2,4-5,9H2,1,3H3,(H,23,24)/t20-/m1/s1.
What are the key properties of methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate?
methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate has a molecular weight of 351.45 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate is sourced from PubChem (CID 44592724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).