methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate

C18H18ClNO4 — CID 40747377

IUPACmethyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C18H18ClNO4/c1-3-16(24-13-7-5-4-6-8-13)17(21)20-12-9-10-15(19)14(11-12)18(22)23-2/h4-11,16H,3H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyVUINKJNSLBNANJ-MRXNPFEDSA-N
MW347.80 g/mol
LogP3.92
Rot. Bonds6

About methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate

methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate (PubChem CID 40747377) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate
PubChem CID40747377
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namemethyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate
SMILESCC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C18H18ClNO4/c1-3-16(24-13-7-5-4-6-8-13)17(21)20-12-9-10-15(19)14(11-12)18(22)23-2/h4-11,16H,3H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyVUINKJNSLBNANJ-MRXNPFEDSA-N
XLogP3.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
CID 43915723
(2S)-N-(3-chloro-4-fluorophenyl)-2-phenoxybutanamide
CID 673599
ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
CID 99954884
N-(3,5-dichlorophenyl)-2-phenoxybutanamide
CID 4099409
(2R)-N-naphthalen-2-yl-2-phenoxybutanamide
CID 896831
N-(3-methoxyphenyl)-2-phenoxybutanamide
CID 3831473
N-(3-chloro-4-methylphenyl)-2-(4-phenylphenoxy)butanamide
CID 17073364
N-(2,5-dichlorophenyl)-2-phenoxybutanamide
CID 2886435
methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
CID 28635665
2-phenoxy-N-(3-propan-2-yloxyphenyl)butanamide
CID 17154738
(2R)-N-(2,6-dichlorophenyl)-2-phenoxybutanamide
CID 7890128
(2R)-N-(4-iodophenyl)-2-phenoxybutanamide
CID 1369955

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate (CID 40747377) is methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate is CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(Cl)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate?
The InChIKey is VUINKJNSLBNANJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-3-16(24-13-7-5-4-6-8-13)17(21)20-12-9-10-15(19)14(11-12)18(22)23-2/h4-11,16H,3H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate?
methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate has a molecular weight of 347.80 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate is sourced from PubChem (CID 40747377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).