ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate

C21H24ClNO4 — CID 99957135

IUPACethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)c(Cl)c1
InChIInChI=1S/C21H24ClNO4/c1-5-26-21(25)15-10-11-18(17(22)12-15)23-20(24)14(4)27-19-9-7-6-8-16(19)13(2)3/h6-14H,5H2,1-4H3,(H,23,24)/t14-/m1/s1
InChIKeyJULPBZDKKRZWDZ-CQSZACIVSA-N
MW389.88 g/mol
LogP5.05
Rot. Bonds7

About ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate

ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate (PubChem CID 99957135) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
PubChem CID99957135
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Nameethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)c(Cl)c1
InChIInChI=1S/C21H24ClNO4/c1-5-26-21(25)15-10-11-18(17(22)12-15)23-20(24)14(4)27-19-9-7-6-8-16(19)13(2)3/h6-14H,5H2,1-4H3,(H,23,24)/t14-/m1/s1
InChIKeyJULPBZDKKRZWDZ-CQSZACIVSA-N
XLogP5.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 94018798
ethyl 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 93487292
ethyl 2-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 93487291
2-(2-propan-2-ylphenoxy)-N-(2,4,5-trichlorophenyl)propanamide
CID 46769245
ethyl 3-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]-4-methylbenzoate
CID 92646434
(2S)-2-(2-propan-2-ylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 28636194
(2R)-2-(2-propan-2-ylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 28636193
ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate
CID 93486347
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
2-(2-butan-2-ylphenoxy)-N-(2,4,5-trichlorophenyl)propanamide
CID 17129881
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 43905902
ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate
CID 30397857

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate (CID 99957135) is ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate?
The InChIKey is JULPBZDKKRZWDZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-5-26-21(25)15-10-11-18(17(22)12-15)23-20(24)14(4)27-19-9-7-6-8-16(19)13(2)3/h6-14H,5H2,1-4H3,(H,23,24)/t14-/m1/s1.
What are the key properties of ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate?
ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate has a molecular weight of 389.88 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 99957135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).