ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate

C20H22ClNO4 — CID 99954884

IUPACethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H](CC)Oc2cccc(C)c2)ccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-4-18(26-15-8-6-7-13(3)11-15)19(23)22-14-9-10-17(21)16(12-14)20(24)25-5-2/h6-12,18H,4-5H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyXDNWFGGCIVUZHM-SFHVURJKSA-N
MW375.85 g/mol
LogP4.62
Rot. Bonds7

About ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate

ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate (PubChem CID 99954884) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
PubChem CID99954884
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Nameethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H](CC)Oc2cccc(C)c2)ccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-4-18(26-15-8-6-7-13(3)11-15)19(23)22-14-9-10-17(21)16(12-14)20(24)25-5-2/h6-12,18H,4-5H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyXDNWFGGCIVUZHM-SFHVURJKSA-N
XLogP4.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide
CID 99950247
N-(3-chloro-4-fluorophenyl)-2-(3-methylphenoxy)butanamide
CID 4928544
ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
CID 43910406
methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate
CID 40747377
ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
CID 92676557
(2S)-2-(3-chlorophenoxy)-N-(3-methylphenyl)butanamide
CID 92671807
2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 4929418
N-(3,4-difluorophenyl)-2-(3-methylphenoxy)butanamide
CID 43905460
(2R)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579556
2-(3-methylphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189216
(2S)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579555
N-(2,5-dichlorophenyl)-2-(3-methylphenoxy)butanamide
CID 4928572

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate (CID 99954884) is ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)[C@H](CC)Oc2cccc(C)c2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate?
The InChIKey is XDNWFGGCIVUZHM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-4-18(26-15-8-6-7-13(3)11-15)19(23)22-14-9-10-17(21)16(12-14)20(24)25-5-2/h6-12,18H,4-5H2,1-3H3,(H,22,23)/t18-/m0/s1.
What are the key properties of ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate?
ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate has a molecular weight of 375.85 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate is sourced from PubChem (CID 99954884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).