[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

C24H22FNO4 — CID 9387032

IUPAC[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCOc1ccc([C@@H](NC(=O)COC(=O)c2ccc(C)c(F)c2)c2ccccc2)cc1
InChIInChI=1S/C24H22FNO4/c1-16-8-9-19(14-21(16)25)24(28)30-15-22(27)26-23(17-6-4-3-5-7-17)18-10-12-20(29-2)13-11-18/h3-14,23H,15H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyKJUGEVHJKULVNS-QHCPKHFHSA-N
MW407.44 g/mol
LogP4.21
Rot. Bonds7

About [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9387032) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9387032
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCOc1ccc([C@@H](NC(=O)COC(=O)c2ccc(C)c(F)c2)c2ccccc2)cc1
InChIInChI=1S/C24H22FNO4/c1-16-8-9-19(14-21(16)25)24(28)30-15-22(27)26-23(17-6-4-3-5-7-17)18-10-12-20(29-2)13-11-18/h3-14,23H,15H2,1-2H3,(H,26,27)/t23-/m0/s1
InChIKeyKJUGEVHJKULVNS-QHCPKHFHSA-N
XLogP4.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate with MolForge

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Related Compounds

[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8509675
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386542
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8535424
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 27722315
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate
CID 8540773
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387168
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386137
N-[(4-fluorophenyl)-phenylmethyl]-2-(4-methoxyphenoxy)acetamide
CID 55583125
N-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 24649003
4-(3,4-dimethylphenyl)-N-[(4-methoxyphenyl)-phenylmethyl]-4-oxobutanamide
CID 55527015
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550275
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-fluoro-4-methoxybenzoate
CID 7522915

Frequently Asked Questions

What is the IUPAC name of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9387032) is [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is COc1ccc([C@@H](NC(=O)COC(=O)c2ccc(C)c(F)c2)c2ccccc2)cc1.
What is the InChIKey of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is KJUGEVHJKULVNS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-16-8-9-19(14-21(16)25)24(28)30-15-22(27)26-23(17-6-4-3-5-7-17)18-10-12-20(29-2)13-11-18/h3-14,23H,15H2,1-2H3,(H,26,27)/t23-/m0/s1.
What are the key properties of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 407.44 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9387032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).