ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate

C24H30ClNO4 — CID 67873639

IUPACethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate
SMILESCCOC(=O)CCOc1cc2c(cc1NC[C@H](O)c1cccc(Cl)c1)CCCCC2
InChIInChI=1S/C24H30ClNO4/c1-2-29-24(28)11-12-30-23-15-18-8-5-3-4-7-17(18)14-21(23)26-16-22(27)19-9-6-10-20(25)13-19/h6,9-10,13-15,22,26-27H,2-5,7-8,11-12,16H2,1H3/t22-/m0/s1
InChIKeyQPOQFFGQNXWWFT-QFIPXVFZSA-N
MW431.96 g/mol
LogP5.09
Rot. Bonds9

About ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate

ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate (PubChem CID 67873639) has the molecular formula C24H30ClNO4 and a molecular weight of 431.96 g/mol. Its IUPAC name is ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate
PubChem CID67873639
Molecular FormulaC24H30ClNO4
Molecular Weight431.96 g/mol
Exact Mass431.19
IUPAC Nameethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate
SMILESCCOC(=O)CCOc1cc2c(cc1NC[C@H](O)c1cccc(Cl)c1)CCCCC2
InChIInChI=1S/C24H30ClNO4/c1-2-29-24(28)11-12-30-23-15-18-8-5-3-4-7-17(18)14-21(23)26-16-22(27)19-9-6-10-20(25)13-19/h6,9-10,13-15,22,26-27H,2-5,7-8,11-12,16H2,1H3/t22-/m0/s1
InChIKeyQPOQFFGQNXWWFT-QFIPXVFZSA-N
XLogP5.09
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate?
The IUPAC name of ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate (CID 67873639) is ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate?
The canonical SMILES for ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate is CCOC(=O)CCOc1cc2c(cc1NC[C@H](O)c1cccc(Cl)c1)CCCCC2.
What is the InChIKey of ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate?
The InChIKey is QPOQFFGQNXWWFT-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30ClNO4/c1-2-29-24(28)11-12-30-23-15-18-8-5-3-4-7-17(18)14-21(23)26-16-22(27)19-9-6-10-20(25)13-19/h6,9-10,13-15,22,26-27H,2-5,7-8,11-12,16H2,1H3/t22-/m0/s1.
What are the key properties of ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate?
ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate has a molecular weight of 431.96 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]propanoate is sourced from PubChem (CID 67873639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).