methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate

C27H27ClFNO4 — CID 58148867

IUPACmethyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate
SMILESCCN(Cc1cc(C)ccc1-c1cc(Cl)cc(CC(=O)OC)c1)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C27H27ClFNO4/c1-4-30(27(32)34-17-19-6-8-24(29)9-7-19)16-22-11-18(2)5-10-25(22)21-12-20(13-23(28)15-21)14-26(31)33-3/h5-13,15H,4,14,16-17H2,1-3H3
InChIKeyHNSJQIRWPWRURH-UHFFFAOYSA-N
MW483.97 g/mol
LogP6.33
Rot. Bonds8

About methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate

methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate (PubChem CID 58148867) has the molecular formula C27H27ClFNO4 and a molecular weight of 483.97 g/mol. Its IUPAC name is methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate
PubChem CID58148867
Molecular FormulaC27H27ClFNO4
Molecular Weight483.97 g/mol
Exact Mass483.16
IUPAC Namemethyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate
SMILESCCN(Cc1cc(C)ccc1-c1cc(Cl)cc(CC(=O)OC)c1)C(=O)OCc1ccc(F)cc1
InChIInChI=1S/C27H27ClFNO4/c1-4-30(27(32)34-17-19-6-8-24(29)9-7-19)16-22-11-18(2)5-10-25(22)21-12-20(13-23(28)15-21)14-26(31)33-3/h5-13,15H,4,14,16-17H2,1-3H3
InChIKeyHNSJQIRWPWRURH-UHFFFAOYSA-N
XLogP6.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.97
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate (CID 58148867) is methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate is CCN(Cc1cc(C)ccc1-c1cc(Cl)cc(CC(=O)OC)c1)C(=O)OCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate?
The InChIKey is HNSJQIRWPWRURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFNO4/c1-4-30(27(32)34-17-19-6-8-24(29)9-7-19)16-22-11-18(2)5-10-25(22)21-12-20(13-23(28)15-21)14-26(31)33-3/h5-13,15H,4,14,16-17H2,1-3H3.
What are the key properties of methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate?
methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate has a molecular weight of 483.97 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-5-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-methylphenyl]phenyl]acetate is sourced from PubChem (CID 58148867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).