[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate

C19H17ClN4O4 — CID 8509878

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1Cl
InChIInChI=1S/C19H17ClN4O4/c1-27-18-8-7-14(10-15(18)20)17(25)11-28-19(26)16(24-12-21-22-23-24)9-13-5-3-2-4-6-13/h2-8,10,12,16H,9,11H2,1H3/t16-/m0/s1
InChIKeySAHXUNVYQYQPLW-INIZCTEOSA-N
MW400.82 g/mol
LogP2.55
Rot. Bonds8

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate (PubChem CID 8509878) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
PubChem CID8509878
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1Cl
InChIInChI=1S/C19H17ClN4O4/c1-27-18-8-7-14(10-15(18)20)17(25)11-28-19(26)16(24-12-21-22-23-24)9-13-5-3-2-4-6-13/h2-8,10,12,16H,9,11H2,1H3/t16-/m0/s1
InChIKeySAHXUNVYQYQPLW-INIZCTEOSA-N
XLogP2.55
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 135752788
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 8509988
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7489185
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 8509980
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7627706
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
2-(4-methylphenoxy)ethyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 8509646
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857
N-[(2-chlorophenyl)methyl]-N-methyl-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 134012748
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 23375160
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 7626583

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate (CID 8509878) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate is COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate?
The InChIKey is SAHXUNVYQYQPLW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-27-18-8-7-14(10-15(18)20)17(25)11-28-19(26)16(24-12-21-22-23-24)9-13-5-3-2-4-6-13/h2-8,10,12,16H,9,11H2,1H3/t16-/m0/s1.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate has a molecular weight of 400.82 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-3-phenyl-2-(tetrazol-1-yl)propanoate is sourced from PubChem (CID 8509878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).