ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate

C31H33ClN2O5 — CID 69465116

IUPACethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(=O)C2[C@H](C)Nc3ccccc3[C@@H]2N(C(C)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H33ClN2O5/c1-4-38-28(36)10-7-19-39-25-17-11-22(12-18-25)31(37)29-20(2)33-27-9-6-5-8-26(27)30(29)34(21(3)35)24-15-13-23(32)14-16-24/h5-6,8-9,11-18,20,29-30,33H,4,7,10,19H2,1-3H3/t20-,29?,30-/m0/s1
InChIKeyILIKEFFHOWXFPH-TURJVXBYSA-N
MW549.07 g/mol
LogP6.47
Rot. Bonds10

About ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate

ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate (PubChem CID 69465116) has the molecular formula C31H33ClN2O5 and a molecular weight of 549.07 g/mol. Its IUPAC name is ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate
PubChem CID69465116
Molecular FormulaC31H33ClN2O5
Molecular Weight549.07 g/mol
Exact Mass548.21
IUPAC Nameethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(=O)C2[C@H](C)Nc3ccccc3[C@@H]2N(C(C)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H33ClN2O5/c1-4-38-28(36)10-7-19-39-25-17-11-22(12-18-25)31(37)29-20(2)33-27-9-6-5-8-26(27)30(29)34(21(3)35)24-15-13-23(32)14-16-24/h5-6,8-9,11-18,20,29-30,33H,4,7,10,19H2,1-3H3/t20-,29?,30-/m0/s1
InChIKeyILIKEFFHOWXFPH-TURJVXBYSA-N
XLogP6.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate (CID 69465116) is ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C(=O)C2[C@H](C)Nc3ccccc3[C@@H]2N(C(C)=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate?
The InChIKey is ILIKEFFHOWXFPH-TURJVXBYSA-N. The full InChI is InChI=1S/C31H33ClN2O5/c1-4-38-28(36)10-7-19-39-25-17-11-22(12-18-25)31(37)29-20(2)33-27-9-6-5-8-26(27)30(29)34(21(3)35)24-15-13-23(32)14-16-24/h5-6,8-9,11-18,20,29-30,33H,4,7,10,19H2,1-3H3/t20-,29?,30-/m0/s1.
What are the key properties of ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate?
ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate has a molecular weight of 549.07 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-1,2,3,4-tetrahydroquinoline-3-carbonyl]phenoxy]butanoate is sourced from PubChem (CID 69465116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).